#METABOLOMICS WORKBENCH sbhattacharya_20230405_113548 DATATRACK_ID:3844 STUDY_ID:ST002551 ANALYSIS_ID:AN004201 PROJECT_ID:PR001643 VERSION 1 CREATED_ON April 9, 2023, 10:35 pm #PROJECT PR:PROJECT_TITLE Metabolomics dataset of CNTF induced axon regeneration in mice post optic nerve PR:PROJECT_TITLE crush PR:PROJECT_SUMMARY Untargeted metabolomics of AAV_CNTF mice at 7 days and 14 days post-crush, and PR:PROJECT_SUMMARY AAV_Green Lantern mice at 7 days and 14 days post-crush. Both genders included. PR:PROJECT_SUMMARY Metabolites were extracted in serial extraction method: 1) 1:1 Methanol/H2O; 2) PR:PROJECT_SUMMARY 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were separated using PR:PROJECT_SUMMARY hydrophilic interaction liquid chromatography (HILIC) and run on a Q Exactive PR:PROJECT_SUMMARY mass spectrometer in both positive and negative modes. PR:INSTITUTE University of Miami PR:DEPARTMENT McKnight - Ophthalmology PR:LABORATORY Bhattacharya Lab PR:LAST_NAME Bhattacharya PR:FIRST_NAME Sanjoy PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136 PR:EMAIL sbhattacharya@med.miami.edu PR:PHONE 3054824103 #STUDY ST:STUDY_TITLE Metabolomics dataset of CNTF induced axon regeneration in mice post optic nerve ST:STUDY_TITLE crush ST:STUDY_SUMMARY Axons are processes or extensions of a neuron that help connect one neuron with ST:STUDY_SUMMARY the next. In the eye all retinal ganglion cells (RGCs) reside within the retina ST:STUDY_SUMMARY but their axons travel a very long distance traversing through the optic nerve ST:STUDY_SUMMARY they connect with other neurons in the lateral geniculate nucleus in the brain. ST:STUDY_SUMMARY Loss of axons results in blindness in glaucoma and traumatic optic neuropathies. ST:STUDY_SUMMARY Optic nerve crush (ONC) is mouse is an assay system that enable pharmacological ST:STUDY_SUMMARY induction of axon regeneration from existing RGCs. Lipids form the outer ST:STUDY_SUMMARY boundary of axons, their synthesis or alterations are associated with metabolite ST:STUDY_SUMMARY changes. Our motivation was to understand what metabolite changes occurred when ST:STUDY_SUMMARY ONC axons regenerated due to ciliary neurotrophic factor (CNTF) treatment. We ST:STUDY_SUMMARY found metabolite profile changes associated with regeneration after crush ST:STUDY_SUMMARY induced by CNTF. This metabolite dataset was collected from C57Bl/6 mice ST:STUDY_SUMMARY expressing either AAV2-CNTF to promote regeneration or AAV2-Green Lantern as a ST:STUDY_SUMMARY control. Animals were subjected to optic nerve crush injury and allowed to ST:STUDY_SUMMARY recover for either 7 days or 14 days. At the respective time points, animals ST:STUDY_SUMMARY were euthanized and optic nerves were collected. Nerves underwent two rounds of ST:STUDY_SUMMARY extraction using a Precellys 24 Touch Homogenizer and a two solvent system of ST:STUDY_SUMMARY 1:1 Methanol/Water and 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were ST:STUDY_SUMMARY analyzed by untargeted liquid chromatography-mass spectrometry (LC MS-MS) using ST:STUDY_SUMMARY a Vanquish Horizon Binary HPLC coupled to a Q Exactive Orbitrap mass ST:STUDY_SUMMARY spectrometer. Metabolites were identified using Compound Discoverer 3.3 and ST:STUDY_SUMMARY quantified using isotopic internal metabolite standards. ST:INSTITUTE University of Miami ST:DEPARTMENT McKnight - Ophthalmology ST:LABORATORY Bhattacharya Lab ST:LAST_NAME Bhattacharya ST:FIRST_NAME Sanjoy ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136 ST:EMAIL sbhattacharya@med.miami.edu ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 23 ST:PHONE 3054824103 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_POS Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_POS.mzXML SUBJECT_SAMPLE_FACTORS QC QC1_POS Treatment:N/A RAW_FILE_NAME=QC1_POS.mzXML SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_1_POS Treatment:N/A RAW_FILE_NAME=Extraction_Blank_1_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC1_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC1_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC2_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC2_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_1_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_1_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_2_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_2_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_1_GREENL_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_2_GREENL_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_3_GREENL_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_1_GREENL_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_2_GREENL_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_3_GREENL_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_1_CNTF_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_3_CNTF_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_2_CNTF_CTL_OD_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_1_CNTF_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC3_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC3_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_2_CNTF_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_3_CNTF_ONC_OS_7dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_1_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159200_1_GREENL_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 175516_2_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=175516_2_GREENL_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159200_3_GREENL_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 175516_1_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=175516_1_GREENL_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_2_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159200_2_GREENL_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159200_3_GREENL_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_1_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159201_1_CNTF_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 158618_2_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=158618_2_CNTF_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_4_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_4_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159201_3_CNTF_CTL_OD_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 158618_1_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=158618_1_CNTF_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_2_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159201_2_CNTF_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159201_3_CNTF_ONC_OS_14dpi_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_5_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_5_POS.mzXML SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_2_POS Treatment:N/A RAW_FILE_NAME=Extraction_Blank_2_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_3_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_3_POS.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_4_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_4_POS.mzXML SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_2_POS Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_2_POS.mzXML SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_NEG Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC QC1_NEG Treatment:N/A RAW_FILE_NAME=QC1_NEG.mzXML SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_1_NEG Treatment:N/A RAW_FILE_NAME=Extraction_Blank_1_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC1_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC1_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC2_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC2_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_1_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_2_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_3_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_1_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_2_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_3_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_1_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_3_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_2_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_1_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC3_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC3_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_2_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_3_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_1_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159200_1_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 175516_2_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=175516_2_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159200_3_GREENL_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 175516_1_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=175516_1_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_2_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159200_2_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159200_3_GREENL_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_1_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159201_1_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 158618_2_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=158618_2_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_4_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_4_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159201_3_CNTF_CTL_OD_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 158618_1_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=158618_1_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_2_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159201_2_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159201_3_CNTF_ONC_OS_7dpi_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_5_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_5_NEG.mzXML SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_2_NEG Treatment:N/A RAW_FILE_NAME=Extraction_Blank_2_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_1_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_1_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_2_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_2_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_3_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_3_NEG.mzXML SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_4_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_4_NEG.mzXML SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_2_NEG Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_2_NEG.mzXML #COLLECTION CO:COLLECTION_SUMMARY For tissue collection, animals were euthanized using CO2 and the optic nerve was CO:COLLECTION_SUMMARY removed by dissection from the optic nerve head to the optic chiasm. CO:SAMPLE_TYPE Eye tissue #TREATMENT TR:TREATMENT_SUMMARY The C57BL/6 mice were injected with AAV2-CNTF at titer of 1x10e13 vg/ml (viral TR:TREATMENT_SUMMARY genomes per mL) with 1 uL of AAV-CNTF injected in each eye. Mice labeled as TR:TREATMENT_SUMMARY AAV2-Green-Lantern were injected as a control. Prior to surgery, mice received a TR:TREATMENT_SUMMARY cocktail of ketamine and xylazine for anesthesia. The optic nerve crush was TR:TREATMENT_SUMMARY performed by exposing the optic nerve by blunt dissection. The nerve was crushed TR:TREATMENT_SUMMARY using forceps for 10 seconds 1 mm behind the globe. At 7 and 14 days post crush TR:TREATMENT_SUMMARY mice were euthanized and optic nerves were collected. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction was carried out while keeping the optic nerve tissues on SP:SAMPLEPREP_SUMMARY dry ice to prevent degradation. Tissues were transferred to 0.5mL Soft Tissue SP:SAMPLEPREP_SUMMARY Lysing Kit Precellys tubes containing beads. Add 84 µL of chilled 1:1 MeOH/H2O SP:SAMPLEPREP_SUMMARY to Precellys tube. Pre-extraction internal standards were added to the tubes. SP:SAMPLEPREP_SUMMARY Add pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of SP:SAMPLEPREP_SUMMARY 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL SP:SAMPLEPREP_SUMMARY Isoleucine 13C6 to each sample. Tissues were homogenized using Precellys 24 SP:SAMPLEPREP_SUMMARY Touch. Cycle parameters: 2 cycles: 30 seconds homogenization at 4500 rpm, 10 SP:SAMPLEPREP_SUMMARY seconds rest. Transfer homogenate to microcentrifuge tube and centrifuge at SP:SAMPLEPREP_SUMMARY 18000xrcf for 20 min at 4°C. Collect supernatant and transfer pellet to SP:SAMPLEPREP_SUMMARY Precellys Lysing Kit tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to SP:SAMPLEPREP_SUMMARY pellet and add the rest of the pre-extraction internal standards: 5µl of 1mg/ml SP:SAMPLEPREP_SUMMARY Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, SP:SAMPLEPREP_SUMMARY 1µl of 5mg/mL Isoleucine 13C6. Final pre-extraction internal standards SP:SAMPLEPREP_SUMMARY concentrations are 50μg/mL. Homogenization cycles were repeating using SP:SAMPLEPREP_SUMMARY Precellys 24 Touch. Centrifuge as before and add second supernatant to first SP:SAMPLEPREP_SUMMARY round of collected supernatant. Centrifuge at 1800xrcf for 20 min once more to SP:SAMPLEPREP_SUMMARY remove any remaining tissue debris. Collect supernatant and dry supernatant in SP:SAMPLEPREP_SUMMARY Speedvac. Two extraction blanks were prepared in the same manner as the SP:SAMPLEPREP_SUMMARY biological samples. Dried samples were reconstituted immediately in 0.1% formic SP:SAMPLEPREP_SUMMARY acid in 44.75µL of HPLC-MS grade water. Post-extraction internal standards were SP:SAMPLEPREP_SUMMARY added: 25 µl of 5mg/ml Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, SP:SAMPLEPREP_SUMMARY 1.25 µl of 1mg/ml Arginine 13C6, 1.25 µl of 1mg/ml Serine 13C3 to each sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Mobile Phases: NEG A: 10mM Ammonium Acetate in 95% ACN w/ .1% acetic acid NEG B: CH:CHROMATOGRAPHY_SUMMARY 10mM Ammonium Acetate in 50% ACN w/ .1% acetic acid POS A: 10mM Ammonium Formate CH:CHROMATOGRAPHY_SUMMARY in 95% ACN w/ .1% formic acid POS B: 10mM Ammonium Formate in 50% ACN w/ .1% CH:CHROMATOGRAPHY_SUMMARY formic acid CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um) CH:SOLVENT_A 95% acetonitrile/5% water; 10mM Ammonium Formate; 0.1% formic acid CH:SOLVENT_B 50% acetonitrile/50% water; 10mM Ammonium Formate; 0.1% formic acid CH:FLOW_GRADIENT PumpModule.Pump.Pump_Pressure.AcqOn 0.000 [min] Run CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 1.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 9.000 [min] CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 95.0 [%] CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 10.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 95.0 [%] PumpModule.Pump.Curve: 5 10.500 CH:FLOW_GRADIENT [min] PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 CH:FLOW_GRADIENT [%] PumpModule.Pump.Curve: 5 15.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 15.000 [min] CH:FLOW_GRADIENT Stop Run CH:FLOW_RATE 0.5 ml/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV, MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z, MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6 MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions MS:MS_COMMENTS lists, mark background components, and filters the background components from MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were MS:MS_COMMENTS removed. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µg/ml MS_METABOLITE_DATA_START Samples 158618_1_CNTF_ONC_OS_7dpi_NEG 159201_2_CNTF_ONC_OS_7dpi_NEG 159201_3_CNTF_ONC_OS_7dpi_NEG 159200_2_GREENL_ONC_OS_7dpi_NEG 159200_3_GREENL_ONC_OS_7dpi_NEG 175516_1_GREENL_ONC_OS_7dpi_NEG 158618_2_CNTF_CTL_OD_7dpi_NEG 159200_1_GREENL_CTL_OD_7dpi_NEG 159200_3_GREENL_CTL_OD_7dpi_NEG 159201_1_CNTF_CTL_OD_7dpi_NEG 159201_3_CNTF_CTL_OD_7dpi_NEG 175516_2_GREENL_CTL_OD_7dpi_NEG 180969_1_CNTF_ONC_OS_7dpi_NEG 180969_2_CNTF_ONC_OS_7dpi_NEG 180969_3_CNTF_ONC_OS_7dpi_NEG 180968_1_GREENL_ONC_OS_7dpi_NEG 180968_2_GREENL_ONC_OS_7dpi_NEG 180968_3_GREENL_ONC_OS_7dpi_NEG 180968_1_GREENL_CTL_OD_7dpi_NEG 180968_2_GREENL_CTL_OD_7dpi_NEG 180968_3_GREENL_CTL_OD_7dpi_NEG 180969_1_CNTF_CTL_OD_7dpi_NEG 180969_2_CNTF_CTL_OD_7dpi_NEG 180969_3_CNTF_CTL_OD_7dpi_NEG Factors Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Trifluoromethanesulfonic acid 0.037827214 0.04223712 0.085476625 0.044545337 0.043912564 0.120192462 0.044220792 0.271322156 0.046091122 0.705299684 0.06887428 0.091545461 0.034230204 0.054726972 0.045154635 0.05040509 0.042134272 0.103322623 0.053673124 0.050697346 0.07057342 3.731075502 0.787787319 18.10751575 Zonisamide 0.094477525 1.691251268 0.284858247 0.14026775 0.2218497 0.29869199 0.228318141 1.017280986 0.141473849 2.63974237 0.17259182 0.300691603 0.115939216 0.149329454 0.131343616 1.461307342 0.093220377 0.398206584 0.199077155 0.134507808 1.655661005 64.8949575 1.161531826 42.12540247 MFCD12546417 0.049292657 0.071523348 0.04745811 0.047226962 0.02323478 0.041986019 0.026374293 0.088162719 0.012295142 0.165487416 0.023064324 0.016112083 0.038643685 0.046576408 0.024947694 0.0405996 0.031916057 0.054898676 0.018180913 0.0194995 0.028422168 4.440037008 0.252460405 4.378193773 4-vinylphenol sulfate 0.03601104 0.019911129 0.024162953 0.03992378 0.005985123 0.006920443 0.046054626 0.022871948 0.010593453 0.083303119 0.028423597 0.007174063 0.006051793 0.004605294 0.005186812 0.020528443 0.008881618 0.015934482 0.005463467 0.003641649 0.030517385 0.3860511 0.030209125 6.275815518 4-phenolsulfonic acid 0.503296845 0.514634569 0.395662026 0.423478954 0.055232885 0.434629471 0.269625919 0.776256428 0.157445489 0.787271655 0.167108056 0.074944729 0.098694145 0.086396091 0.073101787 0.110257107 0.061556469 0.117667688 0.037059817 0.030553718 0.046919078 5.73184624 0.592036119 7.938545266 2_4-Dihydroxybenzoicacid 0.025032777 0.009684122 0.01414543 0.011397643 0.002278352 0.010925746 0.006924932 0.019550262 0.002593737 0.060437006 0.0083209 0.004405535 0.008986166 0.012397544 0.008280316 0.011022297 0.006906801 0.014071837 0.003216061 0.003558705 0.00502525 0.634335147 0.050307718 0.783392219 Diaveridine 0.004663048 0.006261454 0.014279695 0.006264837 0.003621732 0.016226116 0.005322743 0.027352308 0.007395257 0.079476394 0.002510048 0.009283501 0.022842217 0.006837304 0.007199963 0.004839509 0.00499763 0.019416487 0.007922979 0.007889316 0.00964901 0.56774058 0.063242284 2.292845952 Myristyl sulfate 0.052264574 0.010651174 0.006693103 0.02282688 0.136090134 0.046981211 0.037186532 0.015397032 0.012933978 0.158226873 0.0093811 0.01585958 0.033986482 0.059774962 0.028442943 0.095770751 0.03596721 0.012476246 0.013537349 0.031532908 0.008427229 0.357604576 0.046306429 0.128334649 3,7-Dihydroxy-2-(3-hydroxyphenyl)-5-chromanesulfinic acid 0.064881167 0.010963675 0.018885272 0.030284668 0.003674192 0.012444517 0.007349952 0.037862662 0.005523871 0.117887075 0.006771998 0.006024015 0.019416732 0.026574056 0.014393328 0.03148425 0.007791994 0.022922863 0.004869417 0.007212205 0.012260066 1.414633015 0.090375514 4.446625357 C-Veratroylglycol 0.003486437 0.003862122 0.008703519 0.004413034 0.004355418 0.009624738 0.003308092 0.02458668 0.003947375 0.063337257 0.004301572 0.009421144 0.006535988 0.004938632 0.005270825 0.003950851 0.003732447 0.015963637 0.003716676 0.006091011 0.007529474 0.658716718 0.064708457 0.663136717 2-Ethylhexyl sulfate 0.006739199 0.006196542 0.011477815 0.006854218 0.009512827 0.030413223 0.007660832 0.078936188 0.007250416 0.459778666 0.012315764 0.02726413 0.007492359 0.015193346 0.009687499 0.009539336 0.008582301 0.015312676 0.025295166 0.006457898 0.013941729 0.589532158 0.318885408 4.288153124 p-cresolsulfatepotassium;p-Cresolsulfate 0.016664516 0.047492496 0.068769454 0.099611255 0.02578362 0.037539622 0.037327727 0.150585682 0.019260481 0.245445254 0.030948206 0.041826755 0.02675084 0.015573038 0.021217604 0.017678186 0.0138085 0.061397233 0.01808142 0.01773885 0.023615028 1.235470223 0.266258072 9.293556232 4-Dodecylbenzenesulfonic acid 0.535119963 0.254691045 0.186185164 0.381168736 1.291456544 0.236568443 0.40417469 0.470252221 0.234920156 1.201920799 0.26973586 0.354968382 0.722766736 0.5307054 0.27771879 0.582052721 0.524156414 0.255428016 0.256997401 0.310763255 0.238292698 5.588849549 1.00457748 14.86177635 4-Undecylbenzenesulfonic acid 0.603294536 0.235048829 0.192866123 0.439285077 1.146096593 0.306876242 0.47363888 0.551177124 0.250703434 3.386990646 0.295329361 0.429816137 0.825940816 0.656879233 0.3086266 0.578058954 0.553855931 0.318067845 0.297857418 0.379348383 0.250669905 10.54766453 1.610950301 38.8437706 Indoxylsulfate 0.420297718 0.198478702 0.227728192 0.22610219 0.036928942 0.228719987 0.089374826 0.514097594 0.070872703 0.944234297 0.069890206 0.036212827 0.044674927 0.082015534 0.054823493 0.054779557 0.024338528 0.097371052 0.015633148 0.020804208 0.044089796 6.492885687 0.599715074 10.80743259 Ostruthin 0.189470089 0.07051973 0.081706944 0.161322423 0.336769539 0.157094442 0.163222757 0.264009362 0.073666351 2.537892954 0.110273847 0.176581875 0.245328536 0.259322927 0.100442513 0.17544619 0.173212225 0.163556145 0.101760269 0.146951968 0.113155416 9.419460013 1.023828897 51.01170667 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 0.197637016 0.3039953 0.197347552 0.214518125 0.266496829 0.070490861 0.289583028 0.117373832 0.210340669 0.096028709 0.246863573 0.19039027 0.00113386 0.174463822 0.166650656 0.220386476 0.306887418 0.100032354 0.226923468 0.215873869 0.194485102 0.099616836 0.120551632 0.400372061 Dodecyl sulfate 0.415024913 0.185213508 0.334768768 0.395192323 0.823053007 29.24951004 1.815489966 0.440449459 0.164475399 329.1640219 0.288183946 0.341257474 1.020570899 14.79415539 3.90900452 0.853722726 0.413688528 0.442103635 0.185884697 0.499353049 0.155127133 23.23933621 1.388807903 36.79705374 [FAoxo(12:0)]12-oxo-10E-dodecenoicacid 0.42071946 0.054464301 2.825469266 0.646290388 0.049122049 4.539565006 0.036942075 0.292811267 0.160684646 0.095762152 0.282322017 4.218867944 3.85004101 0.010953153 1.862585077 0.060228805 0.036724624 7.952674887 0.036664298 0.063851655 0.093956585 3.768918329 2.236888392 23.1912366 3-(Pyrazol-1-yl)-L-alanine 0.009096594 0.001533978 0.064547318 0.01921509 0.002015922 0.13041738 0.003264839 0.010548721 0.003469009 0.126100133 0.005620449 0.117316979 0.105860924 0.007765451 0.056685489 0.002504042 0.002009218 0.215149348 0.002591365 0.002292496 0.003776794 0.193394683 0.058533884 0.794872025 Geranylacetate 0.036947207 0.016024942 0.210305204 0.046503319 0.009770134 0.359217319 0.012821777 0.018314947 0.020132474 0.24511301 0.032738843 0.362644544 0.355117831 0.011162844 0.170299593 0.017257371 0.009867834 0.656582174 0.008450551 0.016661051 0.012668043 0.621115005 0.211194052 4.082435067 [FA(6:1)]2-hexenal 0.036465014 0.01596904 0.197855513 0.045998462 0.009531627 0.352099055 0.012767471 0.056364663 0.019847687 0.264298217 0.032553135 0.35576113 0.345859513 0.011856294 0.165464188 0.017049451 0.006884626 0.637325765 0.008349286 0.016335952 0.012406427 0.606541787 0.208199936 3.984704403 (-)-trans-Carveol 0.002139664 0.00134598 0.003702769 0.00188966 0.001807443 0.004860483 0.002842713 0.009791453 0.00316997 0.157715393 0.002482873 0.00320779 0.002324539 0.007379584 0.004473099 0.029352758 0.013420649 0.078107923 0.002375888 0.032775977 0.0378757 1.566392822 0.232905471 11.78070864 3-BHA 0.147859918 0.087948048 0.839468341 0.198271205 0.07138724 1.591263521 0.059740725 0.430531327 0.095160006 0.488257078 0.174751963 1.559572898 1.610598013 0.046074737 0.764418663 0.069823457 0.053690533 3.202488979 0.085104266 0.104948635 0.137185884 4.605261804 1.094768597 26.0500247 Dexamisole 1.91399733 3.16581488 9.325701632 4.479146224 3.882549996 12.3228322 2.614885645 33.89705863 3.499598188 16.12122932 6.869258969 5.943339742 1.179299814 2.347345871 2.183193704 2.689810408 2.434664363 12.4953086 5.093045194 3.760421183 7.872762663 326.7162835 62.98857282 2204.446351 Dimethylaminopropionylphenothiazine 0.054927624 0.088418659 0.225465837 0.112967925 0.10339273 0.159383862 0.068852178 0.598468715 0.096737823 0.154060435 0.157366496 0.110959312 0.050483233 0.067933735 0.092080168 0.098708476 0.103131323 0.315450975 0.112453219 0.099600624 0.211670589 7.694640022 0.914999462 31.02326332 Xanthoxin;Methoxsalen 0.018171128 0.0276968 0.065987631 0.023324772 0.025889609 0.034987581 0.022983303 0.207213937 0.034194452 0.313734962 0.038227081 0.102079579 0.215943556 0.032497157 0.139912577 0.028558141 0.0257394 0.172829896 0.028419984 0.035897129 0.033253953 2.601671944 0.339105813 8.471000385 PC4959775 0.101244594 0.149559994 0.443208358 0.154008984 0.165597203 0.642738779 0.116089778 1.532978453 0.161056399 0.698476867 0.268925056 0.31703597 0.066968206 0.111243537 0.12191005 0.146957489 0.120377646 0.493015691 0.205990511 0.198354432 0.317022727 17.0405166 2.789019729 115.8316044 Docosatetraenoic acid 0.167014901 0.215527402 0.168129288 0.235554599 0.196894937 0.145535642 0.173590707 0.118475034 0.137358942 0.140477662 0.172136411 0.132191765 0.174742575 0.09034911 0.09566597 0.150698062 0.174059171 0.064091614 0.08995584 0.054933036 0.054391553 0.10165129 0.105333623 0.467928452 [FA(22:0)]13Z-docosenoicacid 0.019161385 0.019776055 0.015614238 0.019328352 0.015820836 0.019393969 0.022727856 0.00855191 0.011593841 0.177756313 0.020171105 0.017758642 0.019736391 0.012104702 0.017807857 0.016466477 0.018309594 0.007931859 0.013712979 0.006954268 0.008970398 0.124792654 0.018958811 0.625623211 [FA(20:0)]11Z-eicosenoicacid 0.090554994 0.092783843 0.062014952 0.089524596 0.068904073 0.055853423 0.107411449 0.077575491 0.069209184 0.166317088 0.079968836 0.071636776 0.097298626 0.056050456 0.054273749 0.075768447 0.055881027 0.052862574 0.059863611 0.031000303 0.047322289 0.118190677 0.070808875 0.539604342 [FA(22:5)]7Z_10Z_13Z_16Z_19Z-docosapentaenoicacid 0.133244896 0.094818018 0.058289957 0.107641877 0.061300917 0.039762956 0.067120938 0.024685167 0.031277596 0.13719988 0.044087386 0.02478395 0.078174048 0.030551529 0.014951599 0.05965402 0.059900514 0.022927655 0.022332274 0.01676165 0.011437532 0.098228769 0.024764855 0.451364514 [Similar to: trans-10-Heptadecenoic Acid; ΔMass: -10.0933 Da] 0.00408892 0.005329576 0.02118509 0.005654015 0.005587773 0.040851969 0.008661831 0.025107141 0.010862503 0.258011738 0.020343949 0.02610189 0.026488693 0.005309665 0.010011807 0.008345706 0.004775543 0.053774427 0.009873738 0.008861479 0.006794066 0.678210703 0.057766804 1.504280816 8_11_14-Eicosatrienoicacid 0.107080362 0.092522841 0.052867388 0.118300423 0.083430746 0.061673307 0.081234396 0.044737077 0.057001986 0.163869419 0.062646353 0.05196692 0.105251627 0.060933556 0.055823574 0.082157361 0.073749798 0.034687857 0.033191053 0.029905214 0.023492637 0.113343073 0.057969628 0.519744732 2-Mercaptobenzothiazole 0.220382795 0.424961997 1.183739973 0.396143532 0.415744328 1.488614853 0.327302652 4.619739693 0.436876919 2.165670897 0.783897823 0.942275458 0.092763614 0.313456936 0.260291482 0.171097275 0.265340204 1.325749809 0.5681971 0.538194093 0.890243972 40.55945913 7.648973478 264.4460032 1-Hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea 0.006962733 0.04896042 0.027067731 0.005325283 0.041295844 0.005139482 0.015949746 0.025231887 0.002661809 0.202883373 0.001467074 0.025985502 0.004887074 0.00872688 0.00218498 0.054098448 0.002664375 0.044300075 0.015687053 0.008783717 0.048329154 2.875180164 0.096970406 7.967804622 Arachidonic acid 1.311183014 1.340870191 0.95267501 1.461074338 1.311894601 0.861864143 1.230476224 0.758834576 0.869047688 0.433033069 0.892500663 0.804776141 1.141329452 0.982408551 0.898602764 1.087632347 1.085846541 0.472314829 0.640348638 0.510607923 0.328595828 0.58341977 0.798359941 0.515872801 anacardic acid 0.133091801 0.094919855 0.058123531 0.107517798 0.061116669 0.039739656 0.067042283 0.024762748 0.031188659 0.158515748 0.0439626 0.024776872 0.077849369 0.03051132 0.014947906 0.059492387 0.059711662 0.022920703 0.02237179 0.016796793 0.011494045 0.11337257 0.024753227 0.521302013 Docosahexaenoic Acid 1.092657732 0.918124613 0.438817603 0.905277991 0.542803639 0.334143993 0.541655646 0.22838035 0.23566552 0.145817786 0.377818876 0.180517366 0.703998069 0.309365995 0.380210884 0.508151358 0.599259939 0.168484015 0.151882856 0.112333589 0.11798643 0.098062265 0.165026668 0.458668569 (6Z)-Octadecenoicacid 0.963534815 0.996610718 0.595959308 0.937248161 0.631343543 0.681188763 0.808117871 0.719488315 0.568850927 1.73656326 0.775874551 0.580783561 0.843701848 0.502678068 0.418875307 0.602260891 0.564425958 0.573004465 0.464190196 0.308286628 0.356879328 2.559656754 1.164255538 18.93527047 (R)-10-Hydroxystearate 0.012975512 0.012149998 0.015086322 0.021344544 0.017058223 0.017208204 0.010542311 0.018434694 0.015184698 0.244877904 0.023974929 0.014003907 0.0188436 0.011947185 0.025597725 0.009616439 0.012033052 0.012753722 0.007329364 0.005134955 0.012861219 0.178270716 0.026982284 0.847492567 FG7175000 0.024180977 0.043837474 0.084140155 0.057525832 0.036218163 0.103984389 0.03343616 0.335923143 0.032257132 0.200947803 0.064920822 0.065743848 0.024207372 0.036765491 0.017407888 0.04928273 0.0301 0.08099118 0.032465449 0.020706942 0.052548214 3.204537167 0.41309501 12.72955021 3-Methyldioxyindole 0.024180597 0.043838892 0.08413862 0.057527099 0.036217952 0.103980374 0.033436102 0.335923604 0.032258139 0.219996421 0.064923468 0.065741252 0.024207307 0.036764786 0.017408518 0.049283352 0.030099743 0.080988245 0.032466243 0.02070725 0.052548885 3.204487967 0.413095726 12.72948981 [FA(18:2)]9Z_11E-octadecadienoicacid 0.756576943 0.240272958 0.114650925 0.497556901 0.101295422 0.11453111 0.196576016 0.106500346 0.122867457 0.359916757 0.087532415 0.068178152 0.230025397 0.102913127 0.019057085 0.175436718 0.089364144 0.096044163 0.068690219 0.065228122 0.053529156 0.541008349 0.20755737 12.07359835 Palmitoleicacid 0.150592939 0.093498536 0.075156882 0.092489885 0.060793351 0.064560739 0.059832152 0.039670855 0.043920814 0.165872845 0.049506299 0.03637252 0.07589758 0.044262222 0.005497738 0.068459177 0.053000444 0.053452531 0.026403667 0.033220733 0.019397426 0.091893958 0.047163634 0.607205483 Vanillyl alcohol 0.00594637 0.009856631 0.043926673 0.012838313 0.008221678 0.061488153 0.007463203 0.0353413 0.013923136 0.345901834 0.011930552 0.049374163 0.021088368 0.014400031 0.023768855 0.008343984 0.004716987 0.03417123 0.004227871 0.019255223 0.010987933 0.349554292 0.053501611 2.009626834 Myristicacid 0.076344825 0.056004552 0.072821163 0.07038516 0.05607025 0.105897335 0.074055641 0.18566072 0.039403046 0.415158191 0.067484965 0.064937012 0.083093413 0.064489284 0.056933573 0.167368248 0.219830683 0.222216806 0.084518546 0.142876635 0.145818117 2.065772846 0.461184701 52.59543121 1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 0.004370617 0.006040319 0.03765752 0.008205374 0.004838994 0.07149604 0.004710006 0.036627677 0.01344807 0.226940975 0.011359632 0.050576827 0.001932101 0.007715345 0.022909227 0.006182306 0.00307141 0.09942217 0.006895338 0.005016174 0.007828179 0.579005928 0.123539683 2.344434169 Hexyl 2-furoate 0.00257571 0.001662326 0.013548106 0.00595741 0.003014703 0.042456611 0.005288119 0.013442421 0.009539881 0.219109567 0.004694376 0.03523731 0.013681288 0.007578575 0.01186732 0.032853092 0.021720102 0.11532215 0.003094115 0.061407191 0.061699158 2.225104507 0.03811813 14.30833426 1-(3_4-dimethoxylphenyl)ethane-1_2-diol 0.019380399 0.022324115 0.058162404 0.045433401 0.020678777 0.106931115 0.01731466 0.164912653 0.023839279 0.210781558 0.036994952 0.065627157 0.032325434 0.016345941 0.026928884 0.025196291 0.012715194 0.113744389 0.055026812 0.021196224 0.063962043 2.284254806 0.348428395 12.72323112 1-Thio-beta-D-glucopyranose 0.033161158 0.041996914 0.078483002 0.040264185 0.029946462 0.134228799 0.032290066 0.262575864 0.039962001 0.268498625 0.067061555 0.111538072 0.022360521 0.026634744 0.023637777 0.037115382 0.024735778 0.25656194 0.044078242 0.048144834 0.061940707 2.08586619 0.557694297 19.81123148 1-Cyclohexenecarboxylic Acid 0.016826082 0.015468847 0.080542727 0.025397551 0.017992881 0.138012953 0.022578258 0.150216863 0.029714664 0.184341422 0.033094103 0.103758656 0.149134561 0.009722485 0.078294008 0.021890085 0.013496184 0.163526709 0.023079586 0.025930896 0.034752092 1.638930649 0.255844585 7.5429312 8-Hydroxy-5,6-octadienoic acid 0.05056019 0.038383098 0.184303994 0.052588255 0.030675491 0.218594514 0.04376503 0.249089923 0.056733334 0.447941105 0.094105095 0.301571311 0.204648252 0.038348499 0.145081385 0.041862812 0.032084657 0.509284495 0.068569073 0.052319122 0.056083734 3.615121788 0.783163837 18.45191763 3-Hydroxycyclohexanone 0.028678512 0.032408312 0.091600809 0.021248414 0.031261469 0.122805472 0.019568681 0.28092564 0.03611335 0.350076352 0.046280893 0.124480588 0.099601919 0.028618271 0.091513944 0.01661506 0.019668712 0.156615229 0.041288217 0.028351725 0.047029831 1.939159909 0.324413971 9.693741662 Veliparib 0.002540285 0.003010312 0.033170304 0.004367494 0.003516675 0.050633756 0.003578065 0.025021795 0.00854026 0.131054632 0.012138879 0.04102052 0.035395146 0.004758534 0.019550573 0.004222388 0.00229347 0.131417912 0.005502519 0.003482833 0.006084248 0.640767346 0.091314565 1.743372137 1-[1-(1-Benzothiophen-2-yl)ethyl]urea 0.004761845 0.037707073 0.040046678 0.01596788 0.011388762 0.02877014 0.011627954 0.087789274 0.01468159 0.089751994 0.024688816 0.022654717 0.005220128 0.007820256 0.01057535 0.02331825 0.006337343 0.036721533 0.016704072 0.009052805 0.054466505 1.416614055 0.14775325 2.806536069 [FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 0.107351191 0.039133649 0.05765198 0.193230067 0.026690838 0.026756608 0.033580941 0.037999088 0.034392235 0.03617857 0.01757346 0.037601538 0.083176111 0.075896892 0.076470478 0.213369568 0.033406965 0.02127179 0.024514818 0.014677335 0.009913869 0.225797357 0.088867029 0.490036882 Azapropazone 0.003928011 0.002918422 0.044082038 0.005870106 0.002820899 0.016840953 0.004574219 0.014914823 0.009838906 0.138474483 0.002925946 0.014702249 0.010378698 0.005414979 0.004078109 0.00320515 0.002631924 0.023832466 0.004808494 0.007767757 0.014037491 0.307922901 0.050317607 1.353373424 3-Oxododecanoicacid 0.043452923 0.027520609 0.1817593 0.061692175 0.030876836 0.377550905 0.028320118 0.215952809 0.052045298 0.577762319 0.065555526 0.269562463 0.257600519 0.037279593 0.187991458 0.033357928 0.023469359 0.439792667 0.04756456 0.041343322 0.060603046 2.645730681 0.515433909 13.84470799 2-(Methyldithio)isobutyraldehyde 0.004378451 0.002293144 0.006424834 0.004337288 0.001760162 0.017533879 0.001743456 0.032826679 0.004267134 0.046070499 0.006689039 0.033421655 0.001665379 0.001855714 0.003765336 0.010346261 0.002705372 0.09322122 0.007024651 0.004563026 0.003203206 0.230966674 0.16533414 3.371578115 p-Toluenesulfonic acid 0.032916169 0.026196599 0.059150426 0.024175434 0.023239934 0.11174625 0.065115662 0.209343723 0.02548303 0.468816758 0.069301798 0.056767033 0.015066854 0.036765324 0.030655552 0.059810884 0.031896114 0.111593605 0.035531603 0.18221834 0.043153363 2.232752399 0.293701737 12.38391356 [3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 0.000945388 0.002385396 0.024013954 0.003369756 0.004128468 0.033039353 0.002713209 0.045113126 0.01355962 0.044443282 0.006183594 0.016779495 0.002897434 0.004626809 0.009671044 0.003388334 0.002484158 0.019746351 0.008851245 0.005170898 0.006227015 0.422206958 0.089472317 1.380855239 9-Hydroxy-10-undecenoic acid 0.029335428 0.034103547 0.107831456 0.04298968 0.038562788 0.212863618 0.034320612 0.206266223 0.047316507 0.610716424 0.060292476 0.086010343 0.114113855 0.036920798 0.104495893 0.034583345 0.019542605 0.282477016 0.046381212 0.033670962 0.048760593 2.949900812 0.498611461 15.91241657 (2S_3S)-2-Hydroxytridecane-1_2_3-tricarboxylate 0.001329678 0.003383235 0.01892998 0.004121438 0.001676839 0.025251783 0.001596244 0.031995417 0.003024241 0.068529776 0.009335078 0.019341263 0.004527805 0.005866484 0.004731235 0.002016708 0.001280381 0.038316845 0.005724593 0.00155644 0.00222501 0.099355374 0.063937887 0.777155839 bis(4-Octylphenyl)amine 0.011044932 0.015088178 0.026145862 0.011517328 0.006272208 0.02002555 0.008487257 0.010945259 0.018114184 0.082082897 0.013527978 0.020141606 0.005058041 0.01802569 0.01518625 0.009928692 0.01362292 0.024815701 0.017104419 0.012025689 0.009778269 0.075425839 0.013246329 0.418112521 Methyl(2E_6E)-(10R_11S)-10_11-epoxy-3_7_11-trimethyltrideca-2_6-dienoate 0.020834913 0.019044651 0.03694839 0.029105292 0.016183704 0.02452332 0.00602727 0.055962287 0.007687365 0.071593292 0.010286466 0.01711256 0.014038105 0.02752504 0.024417991 0.019218424 0.013957935 0.020049166 0.008548421 0.006225835 0.005484948 0.316809011 0.050823392 0.558362076 3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione 0.183307577 1.904831868 0.579193329 0.209268373 0.492670308 0.515857647 1.019976935 3.576428714 0.30933915 4.621546366 0.28774954 0.559014529 0.141667688 0.230731163 0.296658098 2.011871264 0.072699711 0.011696543 0.430730606 0.201787471 1.348146543 64.52700288 1.689607378 82.48571495 (1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 0.008655834 0.003216995 0.010139901 0.008303632 0.002783069 0.027523835 0.001356969 0.030610626 0.002450933 0.057550164 0.012058346 0.010374496 0.007547158 0.00350982 0.006238991 0.006394828 0.001996585 0.006553474 0.004691999 0.003350202 0.004407022 0.240769838 0.025576051 0.548456138 4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one 0.010331199 0.021558963 0.035953398 0.018400317 0.013665337 0.037679092 0.013662019 0.098683004 0.02256609 0.189543911 0.02662998 0.032009883 0.015118807 0.018831131 0.020604406 0.020990242 0.010905667 0.050615562 0.019768472 0.017500646 0.022633102 0.958831002 0.149907856 4.501379421 4-(Heptyloxy)benzoic acid 0.01092249 0.022724822 0.035841981 0.020980212 0.014036314 0.040097481 0.014265541 0.095190036 0.02324217 0.194231499 0.026926849 0.032258296 0.015756246 0.018518863 0.020320499 0.021394754 0.011298417 0.055161022 0.021292302 0.017788493 0.024474263 0.965277362 0.145148444 4.836219472 Butopyronoxyl 0.009275261 0.009810935 0.089995282 0.009296444 0.006258904 0.100442001 0.00599895 0.068052536 0.026094076 0.300645165 0.017210826 0.073824295 0.035379838 0.008749843 0.035971487 0.006877229 0.005946104 0.067786084 0.020961613 0.014437449 0.01107166 0.701789693 0.099237416 2.275629153 Uplandicine 0.268242891 0.355638832 0.539880177 0.394613417 0.424522351 1.019332325 0.35759649 1.59554591 0.366663281 5.3105093 0.582857798 0.699574851 0.344187198 0.416871187 0.415975766 0.417286644 0.287479044 0.917969409 0.408880732 0.415166177 0.669092038 22.82363087 5.108160221 147.2885178 4-Octyl-1,3-cyclopentanedione 0.008222354 0.009786503 0.042135199 0.012904806 0.005260215 0.042624078 0.008997936 0.060331477 0.010858686 0.10526059 0.016273469 0.086508625 0.079213924 0.010042845 0.123276758 0.008678799 0.00672321 0.137016571 0.013628359 0.012770354 0.01527131 0.46536606 0.080477558 2.658081078 [6]-Gingerol 0.323290178 0.591264446 1.120992234 0.781585752 0.495189199 0.996340516 0.482855815 4.102664001 0.602551857 8.019360909 1.326881549 1.294067636 0.342621003 0.682456993 0.851566988 0.475216583 0.302099489 1.102878765 0.716855594 0.504625016 0.916276905 24.44243255 4.423461775 156.7524971 Botrydial 0.030506297 0.05199784 0.114924431 0.076601868 0.043426048 0.10437128 0.040214451 0.294775945 0.059381104 0.733366079 0.111980845 0.133166721 0.052212569 0.056956344 0.099321707 0.050455524 0.030558701 0.145283975 0.060310547 0.042382141 0.080523847 2.383196824 0.469806919 13.02091617 AC 45594 0.006050882 0.00502393 0.029675081 0.006459652 0.003112815 0.010464475 0.005503917 0.023599079 0.002896174 0.060228731 0.018318699 0.024844332 0.013053623 0.003836286 0.014105615 0.00361558 0.005247119 0.030097884 0.005338368 0.007704751 0.014818544 0.373225047 0.056763584 1.870833581 10-Oxodecanoate 0.052351499 0.040175763 0.137913365 0.052421828 0.037942304 0.312001148 0.04352922 0.2460029 0.048869847 0.916745361 0.06738321 0.171826269 0.132314143 0.053911929 0.113445815 0.037039508 0.030814161 0.208013659 0.058444439 0.032809887 0.070923319 3.002745078 0.440951938 12.80150837 Artemotil 0.005743018 0.007582681 0.020557359 0.011334179 0.00478563 0.016687383 0.019873919 0.05049407 0.012267147 0.147250182 0.022349367 0.02461121 0.007698977 0.011024061 0.010166235 0.009360899 0.006552653 0.018882458 0.012677168 0.006536069 0.013539443 0.465655806 0.082650661 3.160283593 [FAoxo(4:0)]11-oxo-5Z_9_12E_14E-prostatetraenoicacid 0.006166107 0.008683805 0.014885341 0.011323979 0.006722249 0.087257536 0.00294478 0.04073669 0.0041151 0.068775398 0.008552248 0.011651509 0.004059803 0.009486699 0.012359285 0.008219351 0.00742826 0.011101968 0.00431068 0.005878121 0.004964103 0.226115173 0.031941513 1.015215313 Capsidiol 0.003563324 0.006137445 0.018024301 0.009396813 0.004903968 0.011886855 0.005690346 0.030697139 0.00669749 0.102359643 0.012065482 0.015541697 0.003299858 0.00592189 0.008217675 0.004841172 0.004610127 0.015914528 0.009197777 0.007747771 0.009961627 0.314386608 0.056294649 1.323817128 3-Hydroxytridecanoic acid 0.012032926 0.012068636 0.026422576 0.001473516 0.005778693 0.029284565 0.007626888 0.062779713 0.012583993 0.166865971 0.018974054 0.03466704 0.019358851 0.012260318 0.00283241 0.007596768 0.005360958 0.031547134 0.010820591 0.007064546 0.012495588 0.567025393 0.116590079 2.159294484 (+)-Bornane-2_5-dione 0.036723821 0.049687404 0.165016632 0.060221983 0.035359292 0.150874579 0.047108983 0.306819125 0.068577939 0.961427694 0.087565138 0.144555944 0.082727362 0.0631497 0.086939807 0.047162893 0.03745201 0.188279574 0.070536168 0.054816468 0.075999921 2.657708167 0.428828938 12.8314739 9-Oxononanoicacid 0.29271204 0.299987373 0.865489223 0.378970507 0.282207386 1.247502208 0.278155813 1.613427568 0.416000694 7.499150774 0.560868371 0.832756941 0.584946378 0.430606664 0.569572515 0.309749369 0.221908325 1.105904681 0.406352777 0.329230394 0.489896973 19.91984368 2.808098287 95.71226122 carbazeran 0.008897174 0.005579449 0.068469937 0.00602336 0.00606647 0.034663499 0.005372748 0.04352287 0.01124719 0.296788514 0.011473544 0.020635193 0.008007976 0.012818942 0.007973474 0.005692539 0.005450534 0.018384637 0.008693347 0.006268041 0.010143871 0.343225878 0.118234417 1.731232507 Famciclovir 0.002785841 0.001734974 0.011250724 0.001766895 0.002088789 0.014897919 0.00179419 0.009385025 0.00554878 0.03395737 0.001952372 0.009217637 0.011351519 0.003879018 0.006572413 0.00266581 0.001717612 0.01715841 0.002408545 0.001842738 0.001582893 0.223580378 0.060980642 0.504850053 Reproterol 0.008839366 0.011465384 0.023465656 0.011314559 0.011542525 0.035169744 0.012588733 0.056072088 0.013736489 0.171101558 0.016898585 0.024821745 0.013591302 0.014573397 0.017514409 0.014322078 0.01267451 0.036121599 0.01784922 0.015736371 0.022125232 0.942871837 0.163772813 5.220221143 ARECOLINE 0.011565312 0.013135118 0.02295766 0.015260504 0.011995325 0.027447027 0.012532271 0.071629366 0.015245961 0.139969723 0.01825742 0.020462766 0.009648152 0.014902277 0.007481141 0.012370522 0.008717653 0.034571297 0.01490592 0.01305815 0.009064101 0.922163221 0.056405877 4.721488501 UNII:V9Q7UUZ15U 0.007593571 0.012761665 0.025141701 0.008286317 0.008114253 0.04924485 0.022778131 0.030325219 0.008509705 0.165868804 0.017349818 0.013192623 0.002255969 0.008410034 0.012693197 0.006609058 0.00563726 0.016011764 0.004651607 0.009359906 0.011892705 0.275001532 0.03681584 2.602295593 (+/-)-6-Hydroxy-3-oxo-alpha-ionone 0.001159701 0.002913246 0.005040924 0.002113154 0.001085129 0.011138697 0.001380481 0.005488448 0.001933635 0.025827146 0.003197073 0.005520633 0.001705834 0.003149475 0.003695523 0.000911892 0.00062946 0.004037007 0.001445305 0.001523424 0.002098933 0.084074197 0.017188053 0.497343678 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 0.009895886 0.008384416 0.0226617 0.010056639 0.008693745 0.024859487 0.010146567 0.057425924 0.013913306 0.101267567 0.018836741 0.024581306 0.006328674 0.009077596 0.014325198 0.012395625 0.009711096 0.036416765 0.012814617 0.017259016 0.024420545 0.900362508 0.180649574 4.402500847 Benzyl2-methyl-3-oxobutanoate 0.002199523 0.002107887 0.005232676 0.002036398 0.001296852 0.366129871 0.0035207 0.008933813 0.001968569 0.063104795 0.002328111 0.00315234 0.001372172 0.00292411 0.002389395 0.001918824 0.003880885 0.017527528 0.005443933 0.004857801 0.005483699 0.169473757 0.028830813 1.206281138 Cuauhtemone 0.002316009 0.001774422 0.006465105 0.00299549 0.001634792 0.059455151 0.00329951 0.013366156 0.002134849 0.03119771 0.00427373 0.007205359 0.001263793 0.002692976 0.007347864 0.005713577 0.001987565 0.01078959 0.002953202 0.003993286 0.005658411 0.290818424 0.011108848 0.594971582 Dimetofrine 0.002960493 0.004598511 0.008049169 0.005543606 0.00336022 0.008298918 0.004338765 0.019478507 0.004413382 0.025488195 0.005393472 0.009975783 0.003366032 0.00435394 0.002097055 0.003784263 0.001794013 0.008177314 0.004222664 0.002842975 0.006065141 0.267391114 0.019318328 0.961531998 4-Coumarylalcohol 0.043491073 0.068411736 0.173341712 0.125087759 0.064293557 0.186801355 0.070369861 0.655516558 0.10216925 1.427414293 0.20165516 0.205448502 0.054755915 0.115385721 0.104492062 0.080047467 0.061317434 0.195784179 0.125647564 0.084997213 0.18632269 5.846711971 1.016684191 27.11277945 (+)-exo-5-Hydroxycamphor 0.007320667 0.008078385 0.018999108 0.009049275 0.005541652 0.018982389 0.007374251 0.048258576 0.009904931 0.06529495 0.012012658 0.015127306 0.006765202 0.007652232 0.012132605 0.008646663 0.004741185 0.01896772 0.009201308 0.006779145 0.013415317 0.402136154 0.077702853 2.178194307 9_12-Dioxododecanoicacid 0.016719614 0.019016133 0.071304556 0.02516318 0.014720672 0.071231227 0.019204462 0.085850824 0.026099426 0.342334413 0.036074572 0.087327901 0.083703145 0.02372042 0.066860086 0.017877541 0.012287976 0.105257892 0.020629703 0.018603392 0.01931793 0.99055346 0.178225667 5.003509172 3,4,5-trimethoxyhydrocinnamic acid 0.031527276 0.044442142 0.10680029 0.06557195 0.036087716 0.145475801 0.046364079 0.304848935 0.059038001 0.894526059 0.112529437 0.102808871 0.025954359 0.064034761 0.078118596 0.045623492 0.03059049 0.100909004 0.069897806 0.048923492 0.081151932 2.669400482 0.440011392 14.34592945 1,3-Nonanediol acetate 0.015547018 0.011151076 0.030226285 0.014869768 0.01031123 0.042425283 0.013610432 0.063654043 0.011591553 0.19017688 0.024657337 0.043185987 0.035365103 0.016448392 0.030821644 0.011484896 0.009020582 0.050337949 0.014827671 0.009767161 0.018712764 0.770105783 0.086681086 3.860630827 Diethyl phthalate 0.031527276 0.044442142 0.10680029 0.06557195 0.036087716 0.145475801 0.046364079 0.304848935 0.059038001 0.894526059 0.112529437 0.102808871 0.025954359 0.064034761 0.078118596 0.045623492 0.03059049 0.100909004 0.069897806 0.048923492 0.081151932 2.669400482 0.440011392 14.34592945 (4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol 0.006424836 0.005855914 0.038941097 0.009812558 0.005108909 0.047086589 0.006971954 0.043203088 0.013415484 0.15375849 0.013157142 0.01951291 0.008448916 0.004496004 0.012604306 0.003749394 0.002861585 0.017986992 0.003129164 0.00651661 0.012101337 0.355210365 0.060356629 1.728124769 7-deoxyloganetin 0.027936983 0.039931646 0.095878243 0.047702922 0.029385529 0.109126275 0.040573943 0.258146324 0.048223787 0.612977822 0.071991234 0.090136782 0.038044213 0.046590626 0.059564624 0.03999155 0.030613373 0.092312599 0.057183328 0.043875469 0.065477634 2.311250845 0.356367578 11.24921981 RI2735000 0.0076875 0.010766147 0.010519796 0.010278535 0.004744355 0.06023862 0.005719764 0.068697212 0.014891365 0.106457587 0.010814548 0.022016601 0.022530582 0.008472533 0.013230917 0.007035958 0.005604585 0.074343018 0.011838928 0.011526392 0.00276458 0.224839277 0.075037168 1.57640812 1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 0.015377103 0.018454166 0.080255745 0.028043189 0.014992656 0.213177486 0.019126277 0.117122327 0.021657896 0.193012254 0.044490047 0.098532921 0.113679731 0.020078444 0.065217753 0.020970355 0.018975224 0.150553009 0.024625764 0.018283571 0.03190979 1.335480497 0.184737241 5.10500217 Metanephrine 0.012848353 0.020302474 0.038032809 0.01969946 0.019963518 0.048082353 0.017845162 0.119158491 0.025371185 0.223327969 0.029303368 0.032221425 0.022170505 0.016452802 0.019809591 0.021667286 0.012576228 0.053411918 0.02799837 0.021590219 0.030864085 1.266673295 0.161975722 6.877579415 [FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 0.075635017 0.203344855 0.415015695 0.123040025 0.094178203 0.353395417 0.070552987 0.296293059 0.096234396 0.36570846 0.171579561 0.106476664 0.036964763 0.070395097 0.134730622 0.083492016 0.071833374 0.127784314 0.050017383 0.019542799 0.036146241 0.896350344 0.255803807 2.401719023 2,2'-Sulfinyldiacetic acid 0.0169082 0.031138543 0.010712799 0.02855591 0.003088579 0.096569176 0.018837467 0.280021648 0.023120653 0.076367503 0.055203628 0.071207338 0.000506832 0.021035033 0.002964617 0.000624019 0.000485531 0.002378459 0.035767444 0.034888841 0.003873648 3.044358043 0.577215111 19.86413989 [Similar to: 19(R)-hydroxy Prostaglandin F1?; ΔMass: -200.2321 Da] 0.003888915 0.005908429 0.024142901 0.005926308 0.005423305 0.012904259 0.006451283 0.076476992 0.009943173 0.093612558 0.014109937 0.01763448 0.00335863 0.00668833 0.006112274 0.005899175 0.003408729 0.016186994 0.00840734 0.010790445 0.007640007 0.575500164 0.0739526 2.673458374 3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 0.003709925 0.003381716 0.006300099 0.002624088 0.002944701 0.007095252 0.004835828 0.043339391 0.003852187 0.113515341 0.005049333 0.012836103 0.003653422 0.004179674 0.001775579 0.003924383 0.00256175 0.008877558 0.003490846 0.003017977 0.002232133 0.089585629 0.072476665 1.313921124 2_7-Anhydro-alpha-N-acetylneuraminicacid 0.001134083 0.001386223 0.005681628 0.001390126 0.00129586 0.005967047 0.000885079 0.007292267 0.001209376 0.032677095 0.00128081 0.001633786 0.000965637 0.001912695 0.001437073 0.001172742 0.000892537 0.002459252 0.001326538 0.000974997 0.001714124 0.088323793 0.026271692 0.397397769 Dodecanedioicacid 0.013395991 0.013512172 0.056040642 0.0183054 0.009629664 0.034137723 0.012737145 0.091109455 0.014187782 0.215659273 0.032786134 0.037199402 0.038975168 0.012840511 0.068178116 0.012721853 0.009490254 0.039594189 0.015937971 0.008979464 0.014499755 0.303311889 0.079274851 2.941374404 (2S)-3-Hydroxy-1,2-propanediyl dibutanoate 0.010891043 0.018466198 0.034386759 0.017977431 0.013260331 0.035571559 0.011250433 0.082928438 0.019657835 0.280950216 0.022576659 0.028873945 0.016083442 0.011069433 0.014064091 0.01345121 0.015917808 0.031455926 0.015114587 0.012232138 0.026284894 0.756444826 0.105730398 1.098514813 3-Hydroxynonanoic acid 0.053425981 0.064079024 0.112759166 0.076918753 0.046279116 0.210529108 0.051441978 0.341804324 0.064417535 0.919848204 0.098071516 0.161948644 0.123376145 0.079127468 0.091200228 0.075626612 0.0445836 0.185944533 0.09339716 0.074932641 0.082698982 3.573050459 0.572159943 18.15749621 cartazolate 0.019442018 0.005377986 0.022758897 0.009641805 0.006935671 0.027993287 0.005239512 0.040934655 0.006038809 0.115648743 0.008772327 0.027575034 0.007182748 0.010104712 0.009264395 0.008174732 0.006183211 0.012024661 0.008564586 0.006171661 0.009475599 0.330184532 0.0468921 1.281112129 [FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 0.029541014 0.042964057 0.091167903 0.068396079 0.043687422 0.098314097 0.019878271 0.232905567 0.022790925 0.25393163 0.033341159 0.050713512 0.024159047 0.066304661 0.058865425 0.049634424 0.032081072 0.071942646 0.031815556 0.012858355 0.022199375 1.034489684 0.218074237 2.198353882 proxan 0.003763422 0.00050828 0.001172944 0.000563099 0.006820779 0.036280011 0.003120355 0.002572674 0.000499751 0.018992019 0.00119616 0.00160858 0.007872946 0.001100226 0.000615228 0.003391039 0.005993408 0.018859647 0.00090852 0.003187111 0.00534492 0.699631767 0.122364131 4.340939609 N-Undecanoylglycine 0.169815946 0.352077907 0.635717044 0.37135541 0.275548042 0.726612526 0.360158538 2.964222425 0.512841622 7.06770212 0.654680984 0.709670086 0.136273971 0.474858984 0.359791302 0.470039609 0.301983121 0.950498166 0.424650527 0.315088942 1.008166864 24.76131374 4.176823796 144.1145567 Gabaculine 0.003748009 0.002933989 0.004590609 0.002447164 0.001494927 0.003129971 0.003256808 0.011531795 0.001095434 0.042739271 0.004266523 0.002609834 0.001703292 0.002067337 0.001533978 0.001166644 0.000948131 0.002970457 0.002387254 0.001729522 0.001780273 0.071392331 0.011295829 0.356301151 cis-2-Carboxycyclohexyl-acetic acid 0.017552616 0.02257134 0.092154768 0.026466122 0.022375863 0.096314218 0.019466702 0.135609462 0.0310087 0.515729055 0.036762639 0.090624354 0.132980203 0.023542004 0.029843176 0.018194331 0.012206301 0.199407285 0.031805568 0.018820392 0.036160189 1.595485507 0.343597607 10.3528568 2-Methyl-6-oxohepta-2_4-dienal 0.008405948 0.004383813 0.011585914 0.004824247 0.004862457 0.02114416 0.003486826 0.022857705 0.005778245 0.069491822 0.004086199 0.009090567 0.010640283 0.002848529 0.011746604 0.003414695 0.006052649 0.01632002 0.0045188 0.003534329 0.004545061 0.298975466 0.058834158 1.293099832 imolamine 0.00176812 0.002017399 0.005327441 0.004141594 0.001941415 0.019511165 0.002335298 0.011640077 0.004315843 0.048796948 0.00493708 0.014322643 0.004460652 0.004370994 0.01086727 0.003964917 0.002158434 0.005878726 0.002402184 0.006388241 0.002648938 0.311361077 0.017543075 0.780758868 Balfourodinine 0.003529446 0.004373671 0.008167142 0.007024296 0.001544903 0.008692248 0.002648636 0.019648919 0.006627792 0.024410346 0.005064561 0.008817567 0.004609863 0.003287578 0.006734612 0.001122812 0.001273195 0.005660385 0.006994417 0.003191533 0.004830021 0.122456062 0.017951643 1.015340033 Ethanal tetramer 0.001041753 0.00049751 0.003452855 0.001696239 0.001413997 0.003264988 0.000752714 0.009665947 0.002493754 0.021949248 0.002384421 0.002522048 0.001556428 0.001878717 0.004246662 0.001600215 0.001413421 0.004119651 0.001306128 0.002344527 0.003596875 0.179441027 0.01100935 0.868784558 (1S,2S,3R,6S,1'S,2'S,3'R,6'S)-6,6'-Iminobis[4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol] 0.00676014 0.005518602 0.015938182 0.004812742 0.005880889 0.029070457 0.004627302 0.031762468 0.005609943 0.082352407 0.007891517 0.01730276 0.024620721 0.006899869 0.020839853 0.005485799 0.00641185 0.030168308 0.009790502 0.008421862 0.007483047 0.370555146 0.054567433 1.808195641 zinniol 0.008901376 0.010084101 0.015144487 0.010983482 0.006265681 0.007773212 0.007007355 0.048650827 0.006311677 0.248763178 0.010396718 0.014342946 0.004905422 0.015878151 0.013081691 0.008606259 0.01254802 0.032407626 0.011210875 0.022341212 0.025632208 0.942374691 0.102298392 7.387784663 MFCD00153469 0.033431182 0.061825862 0.105885127 0.068220518 0.051822335 0.13215448 0.067119111 0.744909635 0.088410877 1.236425219 0.133467291 0.120773858 0.028781624 0.090711551 0.06567053 0.091587542 0.051828473 0.171490009 0.074890354 0.049953232 0.183333349 3.37880255 0.81017306 22.99985172 [Similar to: Sorbitan monopalmitate; ΔMass: -274.2516 Da] 0.051642136 0.048566127 0.201968833 0.074196921 0.056446911 0.210914054 0.05599482 0.250539972 0.058829394 0.938478943 0.093714227 0.166098194 0.150211912 0.068381987 0.126931028 0.064312859 0.039515159 0.214259376 0.090383295 0.061020892 0.078064358 3.366649818 0.622329153 22.55829854 Dimethyl (3-oxocyclohexyl)malonate 0.013164406 0.016431098 0.094850209 0.018626134 0.014860582 0.038702269 0.021004716 0.163900239 0.034136044 0.29915211 0.029944771 0.061067974 0.046477316 0.02485262 0.013915738 0.01782373 0.018352698 0.039296889 0.036437138 0.015024713 0.026560796 1.15768623 0.156330146 4.181065422 n-Butyl lactate 0.026380198 0.023630734 0.047579434 0.025006053 0.011307447 0.04921494 0.012802898 0.073547628 0.018351133 0.327900399 0.029380111 0.047504427 0.077097554 0.016900544 0.027425746 0.018821113 0.010771969 0.071644055 0.02061858 0.019642167 0.02893868 1.403435561 0.232472993 4.800128284 4-Nitroacetophenone 0.007002081 0.004733088 0.006650929 0.005013521 0.003114697 0.010697307 0.005352985 0.026387794 0.004085096 0.109153856 0.004080399 0.004156788 0.00321075 0.00521844 0.00333232 0.003626432 0.003049915 0.006070458 0.006195709 0.003803617 0.003611086 0.155544201 0.035798157 0.75940169 3-Methoxy-4-hydroxyphenylethyleneglycol 0.022445392 0.009381282 0.022328341 0.008059832 0.005186103 0.058797493 0.012194018 0.036600727 0.011798691 0.083187103 0.009763551 0.024912112 0.030159956 0.009908715 0.015080041 0.00659853 0.004666588 0.035790001 0.011752452 0.015814343 0.01279089 0.91055631 0.080102915 2.505770695 5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 0.005179145 0.006590177 0.016663023 0.005839877 0.004562061 0.034064364 0.004221035 0.032554264 0.008178072 0.077901498 0.007399508 0.011581151 0.012024268 0.008028666 0.019141783 0.005043584 0.004724357 0.014718433 0.007473712 0.004171607 0.009274797 0.335921317 0.065956863 1.654601003 L-Hypoglycin 0.000960035 0.001279839 0.003155823 0.000831149 0.001477333 0.005123587 0.000473394 0.009543063 0.001663138 0.021496327 0.003132645 0.001845289 0.001596238 0.001144457 0.001071949 0.001385044 0.000886056 0.002324699 0.001301704 0.001174525 0.001475988 0.114575591 0.010413422 0.424779304 5-Hydroxyconiferylalcohol 0.003642534 0.004368569 0.016865629 0.003827653 0.003837075 0.011782282 0.00326322 0.045399673 0.002623111 0.075307164 0.007228841 0.029487618 0.004269729 0.006165912 0.003604257 0.003374873 0.002575369 0.057934567 0.004963145 0.003907679 0.007636539 0.220187618 0.03430296 1.387812064 2_5_6-Trihydroxy-5_6-dihydroquinoline 0.004621304 0.002075778 0.00299737 0.011036473 0.001695466 0.005565698 0.002518914 0.014872524 0.002162628 0.036105687 0.002525274 0.002218365 0.004194895 0.026857336 0.006826467 0.026793685 0.004346925 0.008128247 0.001905317 0.001416337 0.001379469 0.207278073 0.020641763 0.561489709 4-Methoxyaniline 0.000760234 0.001695394 0.002208314 0.003747307 0.000727517 0.00085287 0.001976654 0.026574093 0.00043387 0.006713584 0.000284796 0.005848784 0.002605758 0.001196697 0.000418574 0.001037572 0.000235472 0.000675953 0.000340459 0.001481495 0.00111607 0.199757712 0.037704641 1.13308213 3-Amino-3-(4-hydroxyphenyl)propanoate 0.00666466 0.004613553 0.007099627 0.003977721 0.003825685 0.0082855 0.005480438 0.018070975 0.004550033 0.035297261 0.005734088 0.005469183 0.004411271 0.003077517 0.002656287 0.003182051 0.000818391 0.003214223 0.001810555 0.002147548 0.002138068 0.139385131 0.027975839 0.554487514 1-(4-Hydroxyphenyl)-2-aminoethanol 0.005795046 0.007033061 0.012756746 0.010039805 0.005305052 0.018938183 0.005655124 0.034965204 0.007709937 0.076586406 0.016013331 0.009825286 0.009418847 0.008547724 0.009075076 0.009684882 0.004586081 0.013603515 0.008148648 0.005266555 0.008469505 0.655725944 0.055306517 1.584151541 N8ONU3L3PG 0.033014767 0.040872022 0.078261658 0.049312302 0.043279902 0.129296505 0.039680941 0.169636125 0.048393396 0.479370087 0.06394974 0.068277294 0.032306071 0.041538909 0.047268383 0.058226886 0.030952161 0.109232023 0.071059992 0.055229031 0.074879746 2.395090418 0.442660083 17.98007446 Nicotinamide 0.00550045 0.004511255 0.006191223 0.007019088 0.002664347 0.008121696 0.005219246 0.021216548 0.003885496 0.039664164 0.007746663 0.006173031 0.003524953 0.002710192 0.00177639 0.003653345 0.002351541 0.005212549 0.004032047 0.003005378 0.003101015 1.409493458 0.262626357 0.865755368 Sesamex 0.068432886 0.081134392 0.180631772 0.098563132 0.090253767 0.248391164 0.093179638 0.559292792 0.106597624 1.945524016 0.116804288 0.143688328 0.060026141 0.096777259 0.089609485 0.077501832 0.093931227 0.186650354 0.111023431 0.093765656 0.118685672 6.048756081 0.981612153 23.78953487 2-Formylglutarate 0.012574315 0.005268688 0.007237417 0.0248094 0.002113164 0.007415575 0.00469865 0.008784419 0.002472578 0.011371371 0.003438013 0.002513485 0.003852931 0.004149783 0.005366818 0.007283849 0.004126136 0.004255525 0.002407676 0.000453942 0.000883063 0.13262453 0.018900188 0.23381676 Pantetheine 0.046330604 0.024654722 0.022431247 0.024177147 0.011795505 0.021427773 0.012729584 0.022166129 0.007604584 0.066620042 0.007444134 0.007079765 0.011914231 0.004822919 0.005717396 0.007016447 0.00569545 0.007197158 0.005019072 0.00157419 0.002795986 0.155659089 0.027087319 0.169911032 Tiglylcarnitine 0.033017075 0.040872671 0.078264559 0.049316491 0.043279979 0.125867917 0.039682552 0.169645462 0.048394131 0.47939065 0.063950881 0.068279255 0.032307541 0.041543128 0.047267674 0.058234437 0.030950387 0.109451611 0.071067152 0.055236224 0.07488309 2.395095048 0.442687525 17.9809092 PG(16:1(9Z)/18:1(9Z)) 0.012623819 0.007539341 0.005380389 0.012460376 0.00760734 0.007039248 0.005709683 0.008412511 0.00432482 0.011736882 0.002814382 0.004490099 0.017143174 0.00898628 0.008749199 0.010433509 0.007655359 0.004605287 0.006719746 0.003301609 0.002820393 0.0284653 0.005294166 0.174505321 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 0.036462865 0.009423373 0.008398652 0.020969712 0.011576241 0.008595573 0.012471104 0.005912176 0.009956985 0.003303439 0.005604829 0.006670248 0.037367794 0.024400624 0.016624803 0.013125559 0.011711225 0.004235178 0.011265361 0.005288637 0.002823093 0.009543736 0.004033869 0.044250657 1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) 0.013081792 0.022372874 0.018453522 0.017455766 0.020424273 0.017673396 0.029354701 0.04342919 0.02523367 0.015503269 0.006358771 0.025006902 0.037537592 0.020914709 0.019071398 0.023064671 0.022006204 0.015107236 0.026160481 0.013523458 0.016726665 0.01305145 0.024929343 0.06079608 (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 0.003512755 0.004653701 0.00875625 0.005529697 0.004636907 0.010478271 0.003973671 0.019756584 0.005934335 0.028174284 0.006695926 0.007857346 0.004757896 0.007410791 0.005283976 0.005120864 0.003272437 0.013349772 0.007945974 0.003442205 0.008376571 0.194817279 0.050682619 0.815548501 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 0.012907927 0.021275171 0.014642495 0.016645581 0.018184257 0.017081488 0.025230348 0.036319839 0.028415286 0.008606462 0.028723339 0.027570395 0.037443836 0.01982864 0.016439358 0.021121179 0.015963139 0.01498596 0.027531231 0.013620722 0.014854514 0.013261385 0.032960223 0.059713312 Pantothenol 0.005425286 0.000610576 0.003122593 0.000958082 0.001908039 0.005988109 0.001942912 0.031719745 0.00098423 0.07303492 0.002581796 0.002606195 0.001017724 0.003500802 0.002360207 0.004564671 0.001484151 0.007021918 0.004199794 0.002181079 0.002522588 0.088774165 0.043347582 0.423952676 5'-Methylthioadenosine 0.004320014 0.003456635 0.006100284 0.004298768 0.002897438 0.006990015 0.002577808 0.014080119 0.002195806 0.021375012 0.001861066 0.002780894 0.002804991 0.002953976 0.002353157 0.001593742 0.002033742 0.002400388 0.002181437 0.001214164 0.001365776 0.06813677 0.019767839 0.235137196 Thymidine 0.022189056 0.010922734 0.009390545 0.016927725 0.004949106 0.015717017 0.010888216 0.051134457 0.007776648 0.170081882 0.006645577 0.01220812 0.009008132 0.012391758 0.007153287 0.018541909 0.008023376 0.013864459 0.011625667 0.004791275 0.005270812 0.480141576 0.084550394 0.64969541 Oleic acid-d17 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8-Amino-7-oxononanoate 0.107584358 0.125681145 0.197129379 0.109021552 0.117107455 0.467574979 0.147941444 0.951051797 0.110621756 3.442209664 0.192847232 0.23908924 0.034315532 0.157349979 0.101548838 0.201253132 0.120653071 0.172648664 0.139992578 0.175381875 0.192046574 14.18747723 2.293432243 57.92798206 [Similar to: (2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: -270.1054 Da] 0.507684018 0.657045162 1.528060263 0.74634653 0.72751668 1.952608022 0.710481383 4.499089234 0.800969154 12.67411428 1.100582841 1.388555347 0.499226305 0.665949112 0.722154686 0.708264493 0.610087109 1.798388017 0.647817391 0.771214096 1.13395794 61.82944721 9.373666189 309.0173872 [Similar to: Uridine; ΔMass: 0.0981 Da] 0.088220826 0.110282934 0.240695273 0.121120464 0.102810846 0.414624309 0.086183343 0.650687821 0.17054231 1.557164416 0.24833662 0.301369031 0.107251371 0.110057876 0.143668833 0.148652706 0.114288819 0.314874872 0.143579642 0.048566565 0.252230947 8.043094789 0.977514208 48.45462367 Mesaconic acid 0.382065536 0.337065743 0.65159909 0.371700761 0.233574196 0.84528635 0.283151245 1.368792976 0.27300459 4.444376973 0.338232599 0.46583012 0.250284281 0.321730342 0.261520457 0.260354632 0.240979515 0.643173503 0.267655042 0.208589492 0.316261425 16.10571013 2.458865736 58.3694593 Undecanedioic acid 0.049016752 0.064232557 0.061947879 0.061196515 0.033051975 0.199656999 0.031451928 0.271242527 0.040923315 1.201543438 0.079532597 0.074775725 0.025588164 0.059668984 0.039106753 0.062157664 0.048196554 0.127601791 0.036583355 0.039683053 0.096074123 5.027701363 0.396260001 15.72927352 3,4-Dihydrocyclopenta(cd)pyrene 0.01982746 0.02241142 0.031113196 0.011647972 0.01863702 0.054392222 0.01298077 0.047558886 0.019277699 0.275501628 0.011851013 0.007111065 0.008364032 0.011294232 0.007422682 0.019046144 0.015945464 0.020265128 0.02467318 0.009369737 0.028698463 0.786065808 0.18312186 5.918504438 (1S_3R_4S)-3_4-Dihydroxycyclohexane-1-carboxylate 0.244669541 0.202662518 0.569623338 0.204909228 0.176940161 0.763145401 0.201710654 1.002311537 0.282047851 3.686735036 0.259634978 0.467211954 0.697052257 0.24198521 0.317566195 0.178522161 0.168752888 0.664541252 0.203475469 0.184034449 0.283304372 15.21967465 2.216213956 66.29953569 2-Hydroxymethylserine 1.380238191 1.44610321 0.961440043 1.250346543 0.428706848 1.523708563 2.266363815 11.42402221 2.177019525 32.02451661 1.862685378 2.622400931 0.332188081 0.428491058 0.208750744 0.173382856 0.115253926 0.332505338 1.195449304 0.97528206 0.501338527 103.7165523 16.54609463 177.3644494 Allopurinol 29.46469423 26.64462948 46.28305174 44.40507584 22.12542603 62.77644215 29.01492991 154.2441955 19.95395731 372.0617665 30.44458125 35.49453943 19.47246443 26.83637932 18.74540362 32.17151705 19.53780255 37.15491272 24.81733935 14.81276445 22.30228055 1279.792921 261.8579952 2987.115455 Uridine 3.857619596 3.671928347 5.417811252 5.157215111 3.397168125 8.73736165 3.469877874 22.13493256 3.482342998 45.42870614 3.294727873 5.741975588 3.150920924 3.501926654 2.754145118 3.586156439 2.53457456 5.467279331 3.359798237 1.979806582 3.204081909 186.5544066 41.43642534 371.1158323 N2-Acetyl-L-aminoadipyl-delta-phosphate 0.053475786 0.059627233 0.122505154 0.085988475 0.071293181 0.189737819 0.054242666 0.502207588 0.066012442 1.048734151 0.071025476 0.132330629 0.048994814 0.073901945 0.057846702 0.072565408 0.049553848 0.12782855 0.077737919 0.045810126 0.088044474 4.541345715 1.011065217 8.835730905 2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE 0.021166052 0.021468927 0.036446226 0.023397803 0.02847122 0.065863342 0.006955093 0.056918714 0.029020207 0.68861361 0.03563657 0.045096614 0.005616926 0.014014133 0.025154901 0.021680933 0.010442959 0.067818633 0.023901084 0.046759805 0.021911434 1.234481891 0.088039779 12.08492764 3-Hydroxysebacic acid 0.039782138 0.038496834 0.073591137 0.039158072 0.023563939 0.088415241 0.043137585 0.163910989 0.044889108 0.397970202 0.052088955 0.054103377 0.035429788 0.034952469 0.036773235 0.021004604 0.01862124 0.050048319 0.042163916 0.027100365 0.035914781 1.784976003 0.219744763 4.31076768 Acetyl-L-carnitine 0.282567023 0.169419313 0.148196724 0.190643394 0.098030213 0.11178053 0.113830582 0.042685357 0.051849853 0.033829959 0.040551969 0.029896039 0.27613932 0.160174808 0.071206859 0.174729609 0.208377934 0.077278396 0.036589082 0.017599101 0.021948152 0.056164438 0.065020654 0.007053457 Hexanoylglycine 0.108770674 0.051467326 0.022463943 0.082450453 0.05788866 0.059435399 0.086736867 0.021802304 0.031477495 0.033985641 0.061325576 0.021343904 0.105756604 0.087004954 0.054452469 0.111282903 0.073677896 0.049144239 0.037387485 0.011488538 0.046585901 0.023829741 0.061994925 0.035549933 (2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate 0.546391063 1.013215318 0.260074407 0.265162867 0.781872186 0.164580453 1.423261464 0.076912441 0.735061644 0.023089673 0.769135476 0.370426291 2.309637237 0.623832292 0.319592635 0.511015568 1.087023623 0.157137518 0.683603125 0.221674276 0.431981183 0.005545091 0.118282878 0.002404079 [Similar to: Docosahexaenoic acid; ΔMass: 197.0464 Da] 0.984759777 0.968433928 0.260362425 0.423191202 0.730932399 0.210166195 1.145003402 0.087469789 0.474553646 0.037536017 0.409414137 0.315596037 2.48955604 0.800065453 0.40320155 0.674133989 1.367413468 0.290485724 0.60676735 0.200945174 0.429753989 0.020932127 0.20437128 0.004113685 1-arachidonoyl-sn-glycero-3-phosphoethanolamine 0.71846294 1.0867771 0.29139497 0.388006816 0.82472377 0.191514478 1.656732886 0.136687016 0.696040515 0.043249787 0.67175816 0.453031466 2.188620536 0.751324701 0.402130355 0.647657669 1.264777257 0.282273839 0.715246749 0.236052902 0.727543942 0.018352396 0.233008551 0.006381078 O-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaenoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine 0.617468876 0.168367186 0.045740927 0.254662474 0.102473134 0.010503247 0.321577173 0.018306716 0.098651489 0.002546014 0.025654484 0.053332639 0.321677801 0.109704347 0.080721582 0.099753609 0.191421607 0.02729857 0.074511245 0.028926095 0.02193464 0.002006585 0.002012142 0.001232581 O-[{(2R)-3-(Docosanoyloxy)-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.022093681 0.010628682 0.001072704 0.026060121 0.003469897 0.001521918 0.036955605 0.001412471 0.006690642 0.000701658 0.002849151 0.004189592 0.013126492 0.009209037 0.005805485 0.006574168 0.011886939 0.001222896 0.003281235 0.000519015 0.002691314 0.001968856 0.001914355 0.001236887 (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctadecanoate 0.301313866 0.135559666 0.035113073 0.144933905 0.10014342 0.035879562 0.267803186 0.018020208 0.094166209 0.001911813 0.099834685 0.051477348 0.235588773 0.106796388 0.104474629 0.120190189 0.179513709 0.026718809 0.005895334 0.030751774 0.029232638 0.002010095 0.008027684 0.001245561 O-(Hydroxy{(2R)-3-[(11Z,14Z)-11,14-icosadienoyloxy]-2-[(15Z)-15-tetracosenoyloxy]propoxy}phosphoryl)-L-serine 0.010486152 0.009920246 0.001635307 0.008597704 0.010505365 0.002234737 0.019391489 0.001481649 0.009485161 0.000685308 0.006095674 0.00580279 0.020532964 0.008795952 0.006237612 0.013342243 0.015949273 0.003374933 0.006755881 0.002827412 0.005290954 0.002169748 0.0019877 0.001254438 alpha-L-Arabinose 2.018019849 1.059693619 0.483885128 1.765944081 0.466107375 0.44411276 2.676188621 1.52844327 0.948073454 0.508605525 0.815630248 0.885865542 1.107209468 0.519164966 0.240120664 0.479214436 0.503346336 0.269469907 0.851068423 0.292656328 0.615741378 1.140234314 1.518413656 0.243428007 O-[{(2R)-2-(Docosanoyloxy)-3-[(11Z)-11-icosenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.018522494 0.027040928 0.004538463 0.017658776 0.023240701 0.005357116 0.084701815 0.005273124 0.043069969 0.000720559 0.017069739 0.013512795 0.057491495 0.02950043 0.016230335 0.046372207 0.046919772 0.00988517 0.027443459 0.008883927 0.009369251 0.0023143 0.0022659 0.001391576 Adipic acid 5.531511352 2.18903418 0.863632646 4.363241856 1.004373924 1.050462158 3.09243178 1.1708987 1.015118272 0.739953477 1.074177371 0.764781386 2.884655359 1.295817423 0.778692095 1.279671323 1.340879559 1.170604841 0.965881719 0.264858183 1.583431646 0.998192457 1.283535719 0.929852375 Sedoheptulose 0.689449279 0.372853907 0.202029297 0.59736788 0.203604649 0.107056011 0.943831983 0.531333895 0.382516395 0.219975007 0.357592147 0.350630475 0.51845315 0.287431937 0.131618507 0.19701899 0.290366524 0.147233595 0.389132739 0.14986901 0.368083789 0.632473198 0.64013698 0.135091354 Diethyl phosphate 0.037535561 0.009232144 0.010479985 0.007381745 0.013098435 0.01268671 0.032108463 0.010392522 0.013167734 0.008923883 0.01302869 0.014648149 0.009197438 0.008855003 0.007418088 0.022648966 0.02609749 0.020377938 0.021971646 0.004128542 0.013990983 0.02162581 0.01717661 0.011502981 (R)(-)-Allantoin 1.688044409 0.677347979 0.502613667 0.994572335 0.326065668 0.703243444 0.791379158 0.933088364 0.427124971 0.503326766 0.379583812 0.37644458 0.644134977 0.702978537 0.340370621 0.898028473 0.643997176 0.435330579 0.431440776 0.186675191 0.508912666 1.124484724 0.988290799 0.200182765 Phenylmethanesulfonylfluoride 0.005378382 0.004716376 0.021198105 0.006297746 0.00784471 0.024934662 0.003227173 0.043662054 0.002579878 0.021624417 0.00711059 0.007819377 0.002860113 0.01876503 0.003461041 0.004206088 0.005090062 0.013025009 0.007064414 0.001643309 0.009720336 0.044363635 0.018730178 0.012063698 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 0.064623199 0.044931996 0.032699607 0.059903793 0.022177727 0.027685454 0.01896797 0.012501753 0.006605405 0.010552592 0.013620169 0.009337354 0.060154276 0.036426242 0.009588683 0.01489446 0.043199066 0.025443019 0.008087225 0.004964889 0.008873567 0.026693077 0.019422881 0.002636093 2-(acetylamino)-4-(methylthio)butanoic acid 0.63963727 0.483456525 0.298726932 0.721819374 0.258869059 0.299919457 0.433577086 0.203531772 0.194884381 0.090309666 0.203527753 0.189224546 0.480359989 0.427610197 0.253961804 0.730632047 0.493802386 0.201335462 0.134884546 0.0551704 0.079601822 0.142009616 0.22632521 0.041033353 MFCD00020424 0.005130453 0.006089086 0.009985818 0.004916097 0.007514667 0.010064499 0.001534164 0.001162306 0.002259733 0.000917633 0.002961636 0.001886172 0.002526221 0.005426276 0.005066203 0.002733468 0.010181056 0.011792871 0.001124445 0.000468705 0.001513823 0.00181857 0.001583066 0.001518014 1-Oleoyl-2-hydroxy-sn-glycero-3-PE 1.523429656 2.808103245 0.462007647 0.752391308 1.430403114 0.407013438 3.051318572 0.139299445 2.428024269 0.074855217 1.271333772 0.687364955 7.701755661 1.524779127 1.298468235 1.211688798 2.398326277 1.112395873 1.686189664 0.498535707 1.941346482 0.035454345 0.428713929 0.010768284 [Similar to: (+/-)-CP 47,497-C8-Homolog; ΔMass: 197.0464 Da] 0.452881018 0.765120813 0.211122242 0.225328611 0.547257246 0.137944317 0.979738384 0.05716773 0.567645542 0.018779258 0.562848732 0.292707828 1.878421318 0.523880758 0.441140092 0.349799762 0.693306867 0.263913482 0.480338323 0.138625696 0.449697046 0.003368941 0.088995161 0.000756538 [Similar to: Docosahexaenoic acid; ΔMass: 197.0463 Da] 0.804010252 0.69485018 0.178029807 0.314385414 0.449826812 0.127695779 0.746216869 0.047989595 0.362578404 0.016717162 0.275009657 0.162958869 1.876941988 0.636407109 0.536783453 0.473708673 0.879170498 0.24614796 0.396325011 0.122017426 0.383780871 0.017787923 0.115822394 0.00242 [Similar to: 11(Z)-Eicosenoic acid; ΔMass: 197.0462 Da] 0.126319004 0.187793965 0.071265585 0.049860618 0.140946248 0.050599926 0.24999826 0.011848309 0.199323539 0.003555177 0.18213025 0.072424227 0.950083913 0.121183585 0.198715461 0.092860746 0.177925047 0.180921325 0.181522326 0.062922342 0.157091965 0.001220302 0.048157524 0.000841494 [Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0464 Da] 0.56396949 0.785464877 0.203511083 0.284470396 0.487825386 0.128512832 1.067056253 0.082842399 0.562468834 0.028340902 0.47142281 0.260246635 1.603660986 0.600614767 0.460243846 0.425049969 0.843349082 0.226913768 0.486360661 0.130251709 0.47514096 0.027873048 0.137607035 0.003654414 O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.020167966 0.01441991 0.001112585 0.004511221 0.002526051 0.001403097 0.013136382 0.001503496 0.008431879 0.000628622 0.001265658 0.001139589 0.015752277 0.005656638 0.014270545 0.005078037 0.006042485 0.001470316 0.005331867 0.000867736 0.002339728 0.002314781 0.002159248 0.001358863 Xanthine 37.74923214 24.50310336 19.58959237 27.29456809 13.78811706 18.79928082 35.7746889 22.59089331 12.08761393 9.500162469 15.86789303 12.49820817 26.3437007 23.15122937 11.26590656 25.5166623 24.0492971 11.28808816 16.48446297 4.367763271 14.2957269 19.67682509 23.36164376 6.574095425 [Similar to: Adrenic acid; ΔMass: 197.0465 Da] 0.038548565 0.067707504 0.020752255 0.020619951 0.053453895 0.009938654 0.065457365 0.004059786 0.043386542 0.002123658 0.050012938 0.022418011 0.113836982 0.038269078 0.035308961 0.020551586 0.070450129 0.020136201 0.030923377 0.0102829 0.037780599 0.003847886 0.00758365 0.000860513 [Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -46.1438 Da] 0.001555424 0.001392061 0.002368908 0.001542577 0.005581562 0.002815301 0.006852672 0.022178641 0.001752953 0.004172314 0.002732381 0.009940778 0.002991981 0.003608701 0.005682341 0.006022891 0.011769597 0.018491364 0.007103763 0.00924501 0.006784521 0.013785184 0.006860116 0.004031756 5-[(2E,17E)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone 0.022302355 0.029131371 0.00982878 0.018107163 0.030304588 0.00569459 0.027823007 0.011498763 0.017513495 0.003382327 0.018315025 0.006649183 0.074617294 0.018189699 0.013567026 0.012720846 0.028511642 0.014559026 0.016298154 0.004039274 0.014225833 0.001213721 0.002649071 0.000744057 [Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0465 Da] 0.047994427 0.065992444 0.017511 0.025788725 0.050707649 0.009900765 0.079640204 0.003666233 0.036776283 0.002555644 0.039560351 0.020543549 0.11719324 0.0463978 0.034027972 0.030291827 0.064005387 0.01548751 0.036222948 0.010577184 0.035453685 0.029563429 0.006994839 0.003993819 1-Palmitoyl-2-hydroxy-sn-glycero-3-PE 0.140554704 0.127925774 0.040978233 0.067071181 0.065646384 0.024797419 0.131861474 0.004798857 0.094494284 0.003665163 0.069487548 0.020779008 0.388928199 0.068202011 0.06425721 0.068346818 0.113807525 0.055779881 0.060855343 0.016787561 0.057560031 0.002294717 0.028642131 0.001578339 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 0.170274658 0.117431144 0.023382433 0.083711226 0.062292378 0.017106856 0.106886037 0.00394573 0.036053839 0.000418617 0.062330818 0.01584473 0.370522725 0.06040603 0.04468174 0.089695947 0.120239106 0.022348581 0.030851628 0.010255467 0.024844496 0.00116166 0.005341481 0.000810901 4-chloro-1H-indazol-3-amine 0.826141792 0.282473186 0.178370662 0.485207674 0.209176653 0.242360493 0.570108603 0.370742289 0.239674203 0.128066892 0.234199037 0.239088534 0.399432283 0.295619673 0.134572841 0.288991919 0.294144562 0.114349375 0.261416222 0.116520429 0.228806432 0.236664096 0.422191696 0.066246706 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-l-serine 0.016660682 0.024828388 0.002000063 0.017761385 0.011880178 0.002253362 0.033411092 0.002787544 0.022848415 0.001265789 0.004865257 0.002269652 0.077931468 0.0166248 0.012572187 0.023939187 0.025597768 0.002201916 0.014707543 0.002074003 0.004651473 0.003541838 0.0041718 0.002699602 gamma-thiomethyl glutamate 0.071492876 0.069757336 0.061314175 0.09499703 0.066916716 0.061925938 0.09570744 0.131667408 0.046024072 0.016832596 0.049230858 0.049520458 0.242500068 0.095801714 0.038213669 0.059200581 0.072534044 0.04863879 0.092729853 0.023721553 0.061254188 0.14872918 0.170550133 0.032075531 Xanthosine 0.206904298 0.170676145 0.167341705 0.140161904 0.077675078 0.120010718 0.144208939 0.054075002 0.046848222 0.039243133 0.070871716 0.030133131 0.172099844 0.179831527 0.066295346 0.195170965 0.218753414 0.070563295 0.082288801 0.027643631 0.036417957 0.062980672 0.070128927 0.022199222 ETHYL PROPYL DISULFIDE 0.767060525 0.40832312 0.193068584 0.6391911 0.24590995 0.268943121 0.811087221 0.544310657 0.353345511 0.225136442 0.314023518 0.321867142 0.500814137 0.346064943 0.152984117 0.271728058 0.404631605 0.149721937 0.03350414 0.140277587 0.34121175 0.499880751 0.567288971 0.138159843 3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)-1,2-propanedione 0.015131069 0.027139738 0.022511906 0.030989998 0.04487055 0.048682131 0.060937083 0.010336734 0.007210793 0.003508543 0.036399413 0.03913067 0.090311485 0.046339042 0.039329585 0.048203274 0.023106609 0.056153821 0.054563228 0.016677551 0.084969765 0.063439719 0.067401122 0.017977548 glycyclamide 0.035379631 0.016876596 0.019903379 0.016421818 0.010663514 0.012564109 0.008415541 0.002613731 0.002106524 0.000986618 0.003233566 0.002087937 0.010506958 0.003906634 0.007470104 0.242678011 0.027350182 0.00496611 0.002622525 0.001204678 0.00362521 0.003119908 0.003351476 0.002373161 D-Arabitol 0.686825502 0.5143886 0.359305093 0.432781688 0.449664502 0.439706042 0.823959503 0.476873935 0.335900572 0.413886454 0.386928938 0.341308492 0.669921656 0.616820195 0.292281427 0.498342995 0.540869373 0.328802723 0.365174296 0.169905573 0.545549555 0.571466047 0.52661819 0.274298395 Fasoracetam 0.021572526 0.018722966 0.020060366 0.012149188 0.023568363 0.02254603 0.016080939 0.011310496 0.007955397 0.020843751 0.010139964 0.009142049 0.021649427 0.018936904 0.007490675 0.013203311 0.025411051 0.011092956 0.019034322 0.003047097 0.010499105 0.014767332 0.015598365 0.007087414 5836 53.56774488 27.01819638 13.5482613 40.71395034 14.57584988 15.737202 50.98865985 34.3806816 22.93851594 13.94736604 20.88627798 21.68811131 35.33210179 19.56241117 8.979606375 18.37220847 23.68767905 9.953114221 26.2151376 9.636398735 21.15521384 35.49346093 38.29781909 7.230836863 N-(6-Aminohexanoyl)-6-aminohexanoate 0.076107885 0.094623531 0.099791993 0.044920135 0.07814348 0.132395371 0.018740704 0.017391159 0.010391107 0.012869981 0.034811588 0.017179431 0.026133776 0.033970982 0.027431328 0.04319776 0.095942034 0.054938064 0.014104694 0.001531905 0.016532501 0.006225344 0.025527774 0.007736667 [Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -45.2288 Da] 0.126062814 0.106542396 0.095033469 0.111095027 0.170933658 0.221743332 0.178720893 0.132999425 0.110863651 0.070084942 0.186650029 0.109200557 0.23368604 0.120759366 0.16607002 0.164762648 0.220125181 0.230463054 0.16227387 0.091820373 0.217447944 0.256325956 0.341626779 0.142082139 3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate 0.036001243 0.020246927 0.0218732 0.009833585 0.017812374 0.022516468 0.007404447 0.001229749 0.001587601 0.000830261 0.004661808 0.00163142 0.009768466 0.005872594 0.002933434 0.019112003 0.028718859 0.00827891 0.002491632 0.00057999 0.001737078 0.001891753 0.00175569 0.000976191 O-{Hydroxy[2-hydroxy-3-(stearoyloxy)propoxy]phosphoryl}serine 0.215543081 0.277937403 0.024152135 0.110246966 0.094858461 0.018955515 0.151236885 0.005094981 0.067434106 0.00088646 0.089166739 0.017189415 0.324874582 0.057077037 0.056747533 0.084219399 0.090438252 0.012799256 0.031937257 0.00794555 0.017253928 0.003290666 0.002833976 0.001594954 1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 0.432138055 0.222694766 0.107234803 0.327209369 0.114561059 0.029353974 0.414252771 0.015565817 0.180659872 0.108776552 0.038510758 0.042526089 0.26699278 0.164874716 0.016483577 0.144285769 0.040307654 0.074298637 0.055385765 0.074566583 0.152690741 0.274058098 0.126106708 0.005852012 1-Deoxy-L-mannitol 0.180270171 0.153492921 0.088970022 0.123030965 0.120283164 0.140602557 0.194308366 0.124560485 0.143510574 0.048986103 0.106321736 0.104512956 0.12892143 0.170494815 0.085876481 0.155726304 0.134232698 0.106938276 0.13265032 0.057986127 0.292778382 0.182660248 0.184629771 0.116367772 Leucyltyrosine 0.01176278 0.02577636 0.036612154 0.015244238 0.026421263 0.032273088 0.011624107 0.005633698 0.004617705 0.00436818 0.01019267 0.004182461 0.025805543 0.034091878 0.022954111 0.022871383 0.05265357 0.027585015 0.004411733 0.00203284 0.001497152 0.005385806 0.0121536 0.002366737 Troxipide 0.018756424 0.020947503 0.016563111 0.015480631 0.026466079 0.023721695 0.011052452 0.004986313 0.004443394 0.002767528 0.010629621 0.003959725 0.026445428 0.013278398 0.008084849 0.013802099 0.024037042 0.010394566 0.004420856 0.000483393 0.001442916 0.001445385 0.011926886 0.000928501 Leu-Val 0.136002221 0.115203972 0.122482037 0.081884348 0.086206483 0.118660724 0.065096052 0.03220558 0.027952764 0.019383252 0.058878041 0.028510154 0.085124833 0.083387348 0.060816328 0.137072087 0.156661275 0.068782945 0.030383342 0.004000792 0.033599714 0.017375058 0.0384809 0.020297053 D-(+)-Tryptophan 1.097165555 0.782759111 0.541461785 1.120518985 0.647305375 0.670694016 0.961053308 0.579423235 0.398380675 0.237245301 0.397648817 0.383886431 0.907154544 0.942334359 0.455947785 1.080521304 0.989463541 0.363595589 0.461788661 0.106058666 0.218144233 0.502313656 0.557839753 0.184731788 2-(beta-D-Glucosyl)-sn-glycerol 0.102091379 0.041704648 0.046671103 0.109612707 0.049460587 0.066089474 0.041383368 0.030349179 0.025058581 0.015325975 0.018078994 0.021745824 0.185234187 0.096234003 0.033547888 0.10111368 0.111853449 0.055925298 0.031341121 0.00891764 0.024311224 0.035314968 0.040390678 0.007932874 4-Imidazolone-5-propanoate 0.064653698 0.066127606 0.03533414 0.040752717 0.040430246 0.057111443 0.121677331 0.080150622 0.055209826 0.032820944 0.058310907 0.044192869 0.046319725 0.034578373 0.014865231 0.026848108 0.040671077 0.0125574 0.035619913 0.016260124 0.041467903 0.041785219 0.076525544 0.011595438 DL-Phenylalanine-6C13 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 L-Phenylalanine 2.637841949 1.817576192 1.262459608 2.681748817 1.235250796 1.420907879 1.591365325 0.86511963 0.743793791 0.472787106 0.720524946 0.597749233 1.678149117 1.872958942 1.048254919 1.875147919 1.632497772 0.698419203 0.590725188 0.168419767 0.335617807 0.811385777 0.749692884 0.235754278 (17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione 0.006795988 0.008940868 0.008790263 0.009133048 0.00830776 0.009097345 0.007674124 0.006964522 0.008977065 0.00618419 0.011429876 0.009951471 0.006596469 0.009017372 0.007041343 0.006780781 0.007444527 0.007266841 0.008661718 0.00436087 0.009781089 0.004731051 0.006551047 0.009088443 Clostebol acetate 0.25226744 0.271801168 0.301370219 0.258990987 0.296165539 0.317065012 0.263509639 0.250339125 0.296046684 0.285976313 0.322908953 0.305145432 0.252808499 0.274865404 0.309188739 0.274000595 0.288926722 0.294155846 0.314722966 0.313594909 0.305526085 0.242289447 0.239542281 0.316752453 8-Azaadenosine 0.021459818 0.018980469 0.019530023 0.021232924 0.017963952 0.025732698 0.022273608 0.015961993 0.019717434 0.021072811 0.021863334 0.013484233 0.019830996 0.021037633 0.004422455 0.014837115 0.017595444 0.023588939 0.01917554 0.013387868 0.013518405 0.00820499 0.008297367 0.009495081 Patellamide C 0.002481477 0.003769765 0.005428562 0.002638685 0.005030193 0.003933315 0.001934568 0.003285259 0.005991022 0.005351596 0.004835423 0.007282785 0.002226911 0.003282802 0.005165128 0.003340064 0.002626959 0.002926714 0.006220899 0.010874106 0.002246445 0.002211999 0.002135738 0.00644212 L-Serine, anhydride with 5′-adenylic acid (1:1) 0.035174318 0.039250189 0.053367163 0.0337054 0.046628308 0.047913075 0.039351967 0.039300842 0.023891134 0.019508817 0.057403631 0.053655641 0.019380348 0.036355866 0.038662325 0.024134974 0.052629562 0.049980256 0.023943874 0.04769009 0.052440011 0.041459762 0.045583269 0.051234454 2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 0.056029077 0.053700086 0.061686749 0.051879234 0.063459767 0.070676926 0.064816446 0.064931012 0.063639631 0.051221957 0.073418497 0.076109496 0.074560217 0.06761792 0.065005633 0.078042911 0.082156258 0.081807512 0.076500157 0.06755649 0.130832249 0.076684188 0.087463212 0.0411893 Casodex 0.018653403 0.016873336 0.016214093 0.014866612 0.019394202 0.00655483 0.029721846 0.02317345 0.015969325 0.009698235 0.021231619 0.016630506 0.035498902 0.031176227 0.018227919 0.02129815 0.035755261 0.027877563 0.02087637 0.001918494 0.026095769 0.039090073 0.013815188 0.027208139 Guanosine 0.153576361 0.117241146 0.053183825 0.116432598 0.061494778 0.049782018 0.254437082 0.186752335 0.13443317 0.071231761 0.144051421 0.1222192 0.089908547 0.037421307 0.017612068 0.015185222 0.025571614 0.026800672 0.134299285 0.067370128 0.092747715 0.133325247 0.213532293 0.021591688 Ala-Tyr(Alanyltyrosine) 0.012794905 0.017294768 0.013188784 0.009084529 0.008658268 0.010950895 0.006074196 0.001729131 0.002702628 0.002262538 0.005935638 0.001735611 0.006369822 0.006849502 0.006585567 0.006760915 0.01111008 0.013885838 0.003435152 0.000740949 0.001359693 0.001237215 0.00693536 0.000868641 N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine 0.009225507 0.006998807 0.005833892 0.008870657 0.005563362 0.005928721 0.00384594 0.002092321 0.003188487 0.001275182 0.003006809 0.002007455 0.003642166 0.006394065 0.005674845 0.008767396 0.00654861 0.002329491 0.001442058 0.000664211 0.002135985 0.002066555 0.001884276 0.001393453 N-Acetyl-beta-D-galactosamine 0.239608589 0.175557625 0.09703962 0.177638989 0.079152351 0.093310684 0.125773556 0.07137979 0.049016069 0.030294478 0.053185563 0.048514169 0.200602531 0.112142437 0.063280601 0.121642877 0.140919861 0.046801573 0.037278376 0.015531474 0.025087335 0.049684065 0.091316899 0.006671649 Terephthalic acid 0.495455463 0.243177754 0.206740178 0.338338037 0.375116961 1.378898256 0.444207006 0.314241877 0.260876285 0.190017872 0.32210152 1.368679113 0.475555771 0.471230787 0.276103988 0.407751902 0.506890317 0.347048168 0.36540955 0.160834225 0.582151734 0.480106598 0.568117024 0.333737875 Pantothenicacid(VitaminB5) 1.166404697 0.842500894 0.438425347 0.720978076 0.313055648 0.561855596 1.49049484 0.679522889 0.361336543 0.265797421 0.603015585 0.326801431 0.388341625 0.47974598 0.187811019 0.337913145 0.466084731 0.178411174 0.4048862 0.143593205 0.364425492 0.470476187 0.442615559 0.131914682 (+)-Gallocatechin 0.06174987 0.05864147 0.050357902 0.057612195 0.05445391 0.069306786 0.086114276 0.067535405 0.048134381 0.03005062 0.060504861 0.048826102 0.05497172 0.09231851 0.056836077 0.080307496 0.027142098 0.070970908 0.076650994 0.033708998 0.090192446 0.077877881 0.04268861 0.054138949 3,5,7-Trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-6-methoxy-4H-chromen-4-one 0.06174987 0.05864147 0.050357902 0.057612195 0.05445391 0.069306786 0.086114276 0.067535405 0.048134381 0.03005062 0.060504861 0.048826102 0.05497172 0.09231851 0.056836077 0.080307496 0.027142098 0.070970908 0.076650994 0.033708998 0.090192446 0.077877881 0.04268861 0.054138949 Fludorex 1.328850396 1.450397691 1.342935202 1.382890416 1.55218326 1.768576679 2.322407098 1.82957126 1.423277098 0.790918145 1.681025508 1.415289997 2.105302897 2.251127027 1.471051868 2.110830679 2.496149594 1.87449312 1.959949417 0.857594059 2.961718676 2.559518963 1.773270244 1.599285519 2,3-Diphenylpyrazine 0.030811789 0.059924226 0.058312324 0.055310706 0.063812084 0.039965912 0.098456147 0.076597541 0.057886769 0.030632328 0.054806958 0.062148564 0.082155783 0.09378893 0.060099173 0.091645693 0.105315899 0.068015875 0.079603734 0.039164925 0.135417783 0.09735724 0.075597022 0.070580459 geranyl phosphate 0.063229398 0.030387279 0.061764074 0.062587046 0.074671269 0.058842751 0.111631359 0.089379583 0.065200146 0.040150693 0.076703228 0.070830019 0.105412369 0.106408196 0.032003088 0.109096129 0.118290977 0.087801946 0.09854432 0.041211717 0.139474519 0.042984416 0.041438975 0.064228839 trans-3-Hydroxycotinineglucuronide 0.013370401 0.024263729 0.021518114 0.00809945 0.029954659 0.023940389 0.022676719 0.029279033 0.008105341 0.006665348 0.011103259 0.008545238 0.011788641 0.026560898 0.007529064 0.019933915 0.012389917 0.014322697 0.017222292 0.007573811 0.016696502 0.02771236 0.012217227 0.019599056 8-Hydroxyclomipramine 0.012381295 0.02295471 0.02091982 0.013742163 0.02555382 0.026624336 0.01537116 0.026648759 0.020063061 0.011408329 0.023874415 0.006397114 0.032923188 0.035668524 0.014944048 0.034489532 0.029093227 0.029729626 0.01032309 0.01213488 0.032242254 0.019791451 0.009377176 0.019441062 Rosoxacin 0.016247425 0.018635092 0.015418968 0.016194731 0.009154995 0.019576764 0.011098078 0.008479946 0.012405532 0.010191702 0.00508661 0.017165159 0.010850602 0.019209553 0.010046349 0.008557251 0.017588093 0.020045933 0.019158824 0.005810942 0.008134599 0.016013194 0.008565918 0.011766147 6-Hydroxyprotopine 0.011422952 0.022886626 0.023002968 0.012714965 0.029516219 0.023899698 0.020782915 0.026237895 0.007733509 0.004464194 0.009979703 0.009238109 0.011271952 0.02311393 0.007751949 0.016534491 0.015358569 0.015445547 0.011432256 0.006724528 0.037369954 0.01956171 0.021230895 0.019537777 5-{7-[2-Chloro-4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole 0.380238755 0.409103666 0.38144118 0.363383715 0.481464873 0.494186214 0.698563806 0.553808195 0.406615917 0.240195775 0.492699217 0.425064576 0.696981269 0.6724053 0.441027454 0.581687559 0.722470965 0.553434649 0.5861551 0.244526171 0.880946363 0.745491603 0.577395999 0.487392266 Manumycin 0.008655534 0.010716309 0.011374374 0.008304101 0.012801516 0.020329517 0.008595303 0.012163689 0.013574153 0.006487574 0.015008615 0.014709163 0.020754879 0.023202241 0.012589674 0.013967639 0.011993541 0.010072489 0.015368488 0.004781877 0.006703859 0.025763668 0.021803923 0.010031649 MFCD00025555 0.040842195 0.050641488 0.046502113 0.038802335 0.037519644 0.059996649 0.036988407 0.016142688 0.013885235 0.011552133 0.033223601 0.01506112 0.018420794 0.044175911 0.029632335 0.045313302 0.069636505 0.049896588 0.020199082 0.002686943 0.007271519 0.011664554 0.018979321 0.006365533 [Similar to: NP-012213; ΔMass: -817.5198 Da] 0.0125638 0.030283836 0.029677134 0.024776608 0.041405522 0.041388575 0.053197216 0.027566755 0.029497404 0.019256935 0.040760048 0.022078754 0.065142624 0.013531573 0.029841187 0.040404442 0.048453265 0.037556924 0.039345137 0.017337161 0.059177224 0.047102137 0.035863308 0.037591045 C1'-C9-Glycosylated UWM6 0.04096533 0.054337116 0.050153173 0.041021527 0.067418642 0.074217265 0.078996666 0.07046372 0.059123282 0.034549691 0.069652359 0.058170067 0.11114274 0.099529567 0.059095666 0.077324556 0.040862644 0.069762209 0.043012494 0.027870122 0.089842811 0.119610641 0.110523584 0.074570811 Ivabradine 0.049998197 0.058876213 0.056917267 0.005671225 0.074947494 0.011430626 0.041168765 0.073118532 0.022535268 0.031728527 0.020274072 0.020721996 0.060000895 0.074748759 0.008749278 0.062481294 0.072652678 0.060790463 0.068025176 0.025763598 0.018676862 0.092325674 0.052851048 0.047682828 Phenylacetylglycine dimethylamide 0.020109395 0.026926033 0.02110881 0.02180061 0.028266472 0.030867441 0.00463669 0.02833262 0.001675015 0.00221554 0.005074239 0.004735881 0.005897919 0.002360489 0.00344586 0.009283602 0.01389063 0.007037327 0.03913621 0.018534595 0.009126962 0.012167745 0.005361703 0.003913412 Dimefox 0.122635792 0.077080709 0.079282826 0.054441718 0.010897599 0.116351031 0.104216037 0.105093638 0.080039809 0.041341282 0.156859718 0.128203074 0.085552467 0.205930194 0.088290185 0.199850255 0.238052603 0.118566119 0.117171275 0.091033344 0.311642321 0.135987003 0.101740501 0.061563045 L-Tyrosine 0.192290677 0.126497486 0.13413188 0.146921736 0.154192265 0.162954453 0.161797581 0.097622263 0.084854179 0.049894415 0.077472756 0.082023913 0.205779861 0.209417263 0.115086381 0.224006473 0.212044216 0.10195696 0.070418852 0.015618097 0.032544514 0.08517873 0.104139569 0.037395841 DL-Lactic Acid 45.60340765 15.17315354 9.235740621 24.59226797 6.869224518 9.543923459 20.24471203 10.02040181 6.752677735 4.477835799 8.359703019 5.7492789 19.25008144 9.271506822 3.893763042 10.43653305 10.80510965 1.849639973 5.688015575 0.624906187 1.492867357 6.610143493 9.024895764 2.465953166 1_3_7-Trimethyluricacid 0.190294082 0.045480827 0.080102252 0.541538018 0.072867677 0.083154579 0.083717601 0.022869516 0.05791669 0.062005133 0.014151978 0.044109243 0.848160801 0.367944817 0.107460088 0.70697515 0.150097272 0.033646827 0.029193549 0.027275416 0.059289944 0.085794145 0.040259595 0.020945565 gamma-Glu-gln 0.580761546 0.646436131 0.618268528 0.557091492 0.614730809 0.771530995 1.052063433 0.877932885 0.605682926 0.350729615 0.74448768 0.525497445 1.149218916 0.810571583 0.319092452 0.871296396 0.954056498 0.119833564 0.483596753 0.031786117 0.010529097 0.627033149 0.810763201 0.008020064 pro-met 0.580417883 0.732639002 1.011195658 0.587569787 1.573189924 1.443512224 1.763482289 1.06187757 0.010472927 0.672166761 1.35800571 1.326772068 0.990884117 2.150824386 0.870131621 1.174961688 2.304655854 2.330451828 2.209241294 1.061643547 3.935310914 2.783084242 1.396797189 2.340298596 tolpyrramide 0.025172737 0.041416681 0.051857047 0.010802217 0.051683849 0.032836407 0.023812581 0.022707389 0.067769738 0.018514897 0.037743801 0.071478663 0.087204001 0.116294937 0.066356762 0.073681182 0.124621952 0.140631624 0.102954506 0.06102064 0.218515718 0.154299476 0.136117225 0.096580874 clazolam 0.079909367 0.076452029 0.064115455 0.074017188 0.097009924 0.083512802 0.14125603 0.094029127 0.069219271 0.03962372 0.078682075 0.075975036 0.124523186 0.110935572 0.06906467 0.098719541 0.137800949 0.103117838 0.111956475 0.051160479 0.157982085 0.153215755 0.128570669 0.072968976 Cyclopenol 0.258122677 0.209745126 0.186896199 0.214432523 0.251333158 0.25799311 0.379586109 0.27946864 0.203090005 0.119385624 0.242923212 0.204514013 0.342848163 0.31139112 0.223359664 0.294786991 0.37086643 0.301251919 0.324471439 0.146308248 0.466595373 0.424454481 0.364219387 0.229927188 L-Threonicacid 1.529680458 0.684920604 0.264771161 1.094889878 0.292753851 0.349641663 0.930006034 0.483144617 0.25218933 0.173477532 0.286898098 0.211019472 0.61099653 0.244044764 0.108110999 0.386624288 0.375330731 0.120408639 0.276279951 0.081350845 0.116676502 0.27470533 0.375557767 0.012413616 ON1225000 0.16892375 0.107678706 0.09214446 0.14963721 0.137343294 0.141124533 0.219308963 0.149083364 0.112638599 0.076025226 0.121513408 0.120603613 0.250508917 0.16465402 0.103690947 0.14869177 0.192488589 0.1626029 0.140398284 0.060548931 0.177242486 0.171854493 0.174249171 0.091365596 Kasugamycin 0.017477033 0.016108684 0.018048451 0.009626434 0.029536564 0.02072424 0.029974705 0.021302506 0.020150246 0.008585599 0.031791004 0.020064413 0.019598158 0.027203603 0.022482106 0.017883268 0.026150135 0.026721566 0.019665973 0.013639344 0.039742999 0.033585089 0.023696764 0.035819581 Secnidazole 0.322522479 0.332253518 0.320594849 0.295434886 0.491951091 0.44691133 0.552386855 0.511361828 0.426868881 0.220924969 0.47931731 0.436735178 0.558489694 0.682936542 0.536436858 0.587003741 0.77837897 0.718838842 0.708482305 0.322460005 1.198729999 0.866927182 0.488852236 0.692552752 2-Naphthyl N-acetylphenylalaninate 1.132813602 1.502667614 1.178576457 1.363242913 1.947536347 1.652550911 2.967317649 2.049430629 1.267216094 0.750755275 1.446595132 1.419949232 1.794494238 3.306504866 1.35386897 2.376129462 2.689684272 1.60948547 2.245637383 0.859595597 2.995739871 2.319957687 2.479909475 1.992627803 (1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 0.078635659 0.075349411 0.047384578 0.061189203 0.05026053 0.050265866 0.097179732 0.037881061 0.023245986 0.016746921 0.030576008 0.038393832 0.055527494 0.048736559 0.033161378 0.045985912 0.052063998 0.039644261 0.029674043 0.010543125 0.026338309 0.052660989 0.043622196 0.006054263 Methylsuccinic acid 3.076969104 2.48472621 2.213207995 2.493506276 2.76860291 2.777686741 4.252247923 3.284356756 2.552905908 1.550684552 2.806440971 2.586840704 5.246443497 4.170525211 2.822787633 3.571157177 4.302649655 3.574401125 3.640532538 1.762508649 6.173416123 2.749029823 4.261094961 3.552071639 Uric acid 0.216223481 0.151319817 0.148605526 0.149173978 0.078103342 0.113008438 0.15467157 0.090915866 0.0604929 0.028600271 0.073717489 0.036062007 0.145331491 0.123663323 0.062370799 0.133244432 0.160729518 0.067118743 0.070171336 0.022974075 0.065014149 0.068247088 0.065505882 0.039184853 cis-Aconiticacid 0.057237861 0.076051893 0.045541401 0.056253109 0.064262188 0.050373337 0.091550395 0.030830257 0.021006673 0.018466593 0.033241852 0.011368285 0.06750753 0.040127519 0.023391443 0.030799937 0.040359705 0.028035553 0.029455403 0.00475685 0.034568763 0.027938983 0.055906418 0.004265361 MFCD00798466 0.004856269 0.001724576 0.002990426 0.001949771 0.004032167 0.003536082 0.004626141 0.003203711 0.003432235 0.004829643 0.003014687 0.007282893 0.00221755 0.002882746 0.002761476 0.00328073 0.00292062 0.003699022 0.00765881 0.006235192 0.003506549 0.003718677 0.006112342 0.000858828 formyl-isoglutamine 0.004526322 0.002939297 0.001857828 0.00294114 0.003199384 0.003110712 0.004680094 0.004093794 0.002699807 0.001459614 0.003225556 0.002011284 0.00763885 0.005260447 0.002688251 0.004445708 0.007290761 0.002211473 0.003574363 0.002020104 0.004284842 0.003156807 0.003969119 0.004571215 Benzoic acid 0.002221752 0.001507397 0.000953295 0.007361588 0.006414834 0.004011621 0.012576141 0.002448721 0.005131553 0.086700852 0.001056784 0.002604029 0.010183142 0.081000738 0.023004348 0.002683205 0.005541492 0.001146059 0.014202138 0.000582468 0.006776343 0.00420503 0.004356157 0.003372386 Laninamivir 0.012744258 0.019323704 0.012324181 0.017620327 0.020108197 0.018551859 0.046611235 0.046910324 0.025859889 0.01494158 0.034252412 0.039288183 0.031769371 0.049232886 0.017775593 0.043517703 0.043379007 0.016724037 0.045244336 0.012793034 0.005331579 0.0398536 0.05520824 0.019070476 L-(+)-Lactic acid 23.36960312 15.17790532 11.40848322 16.19108845 11.48996134 13.51945005 23.3084123 20.02658524 14.92032217 9.811045464 17.5327753 15.85476511 34.14161981 17.64807675 15.0020457 21.09725631 24.5524865 12.94312089 17.5050646 10.88935338 28.28610854 21.06300889 20.12987486 12.61493729 his-asp 2.179343007 2.044485884 1.6646889 3.487042954 1.620257222 1.500046411 1.716628155 1.189161206 1.259820634 1.551131097 1.0414916 1.028495073 3.407518455 1.788944096 1.199297176 2.727618835 1.492228829 0.753125626 1.142557098 0.811395821 0.666839931 0.780269544 1.046031917 0.31676887 1D-chiro-inositol 32.43482056 40.84676656 29.6362981 40.16288034 30.5881643 30.45304404 28.61495899 24.97464536 20.45454835 23.8881472 19.15023328 16.85536217 30.0644406 25.16736635 20.52881734 27.05396921 27.09138045 17.07061743 21.22315341 13.73363114 11.70340444 14.86394976 20.6852155 5.075699019 5-hydroxy-2_4-dioxopentanoate 0.647715343 1.353580922 0.955273185 1.183465826 0.815757981 0.72447087 1.087269461 0.61776138 0.874797443 1.018260086 0.506169533 0.774212215 1.093064568 0.890978692 0.710675888 1.065218006 1.015789685 0.790008049 0.879670143 0.341579006 0.670955656 0.719662203 0.889319698 0.48292816 Pregabalin 0.086390617 0.032746181 0.009368888 0.061793087 0.002486533 0.002819529 0.026790937 0.012882425 0.015837336 0.020752843 0.008931641 0.009002947 0.027592644 0.006771453 0.009159098 0.008132096 0.003421094 0.002488639 0.005854237 0.004837859 0.00360448 0.013649439 0.009225385 0.002490291 ENADENINE 0.067016199 0.025291989 0.005831771 0.045137405 0.00555625 0.009354781 0.023108425 0.010470456 0.014655042 0.01491157 0.008426866 0.004338777 0.022608306 0.00731824 0.006161996 0.00556116 0.004784027 0.003569763 0.005211007 0.003322657 0.003554048 0.010213129 0.008608022 0.003215735 Glycerophosphoglycerol 3.65410203 4.923332778 3.976979921 4.16909604 3.175344959 3.420274022 2.748492089 2.287835558 1.727920606 2.218267585 1.928327664 1.283641555 3.131096934 2.825479875 1.678605185 2.424685577 2.365594163 1.270926039 1.642718784 1.092305167 0.826719477 1.138421007 1.676848645 0.369764367 Creatine 20.8694282 12.01153387 6.617092656 17.80503303 6.229092857 6.196937149 13.65596865 10.18821099 8.598412265 9.571996357 7.852323122 6.864696132 10.85381609 6.0562668 4.670176219 6.351870369 5.990380038 4.042244636 7.961834198 5.550841651 4.537347236 6.323445016 7.557982719 2.448257023 Nitrilotriaceticacid 1.508271488 1.084762716 0.728442284 1.371223651 0.75276184 0.713421931 1.254274457 1.074653151 0.96761275 1.040123261 0.848488632 0.804395231 1.271452199 0.71251172 0.628383479 0.707835214 0.719129908 0.531841747 0.950791806 0.684898418 0.617282085 0.754824952 0.88446401 0.358150392 6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 0.056999168 0.241186222 0.154272301 0.205183177 0.178043632 0.162380803 0.240820808 0.151544867 0.152476752 0.205185358 0.139414768 0.094715654 0.07380123 0.10085132 0.080540102 0.110037789 0.097831332 0.099204015 0.121571107 0.088998856 0.120868197 0.088968225 0.130823631 0.034760019 N-Glycolylneuraminicacid 0.030595184 0.102521664 0.058675737 0.069222289 0.046149341 0.042654042 0.086598386 0.0733828 0.049801943 0.068129168 0.068724262 0.038809896 0.021908221 0.005717088 0.02234104 0.039682081 0.043488039 0.020142921 0.056363541 0.030324848 0.029112644 0.034907373 0.051692634 0.006632636 5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one 0.412433141 0.472960171 0.495593456 0.3288047 0.527637131 0.489670539 0.562369351 0.487768531 0.504127089 0.484029624 0.452406503 0.437945079 0.517855119 0.471440488 0.557050972 0.425190046 0.526447105 0.592089952 0.528611227 0.554291511 0.645986663 0.473400303 0.375584918 0.643079486 N-Acetyl-L-2-amino-6-oxopimelate 0.018718932 0.01023692 0.006853328 0.018344894 0.01048139 0.010491118 0.02942555 0.028172567 0.020747006 0.071841973 0.010251187 0.011976585 0.014817969 0.033363887 0.016081115 0.022681616 0.010654291 0.005919813 0.015470782 0.016137142 0.00857726 0.005624458 0.011533438 0.00237781 2,4-Dinitrotoluene 1.271077842 0.729982542 0.447120219 1.634284919 0.56601242 0.572231435 0.587070201 0.451251823 0.430278268 0.411866143 0.325096572 0.313812433 0.970420549 0.573481003 0.510501108 0.76230939 0.654910234 0.454856566 0.408593098 0.269934645 0.093165337 0.291881422 0.418133934 0.100609358 N5-(L-1-Carboxyethyl)-L-ornithine 0.120038257 0.120927464 0.117239215 0.105663473 0.06920132 0.100905719 0.063143202 0.04175569 0.04837104 0.057390339 0.072797665 0.024817907 0.057260817 0.059507314 0.0575055 0.089674576 0.088671092 0.068894603 0.022429222 0.009217268 0.014462731 0.016314936 0.025261369 0.007931531 2_2'-Iminodipropanoate 0.665005514 0.612640312 0.034981192 0.537615425 0.356318729 0.635873902 0.578606988 0.357024679 0.330095179 0.536606666 0.153856886 0.216558894 0.526839376 0.240339808 0.230302579 0.596452636 0.336948775 0.166793941 0.239555498 0.134919065 0.188715073 0.404963559 0.25084053 0.340172689 4-Oxoproline 9.083669954 9.437614504 7.828254077 11.53299616 10.75207226 10.33701061 14.70503163 7.947338981 8.177527219 10.02222842 8.260454913 7.725930027 8.58284274 10.16044078 7.166446212 9.029810946 8.441976718 6.132789249 10.54749939 7.211930351 7.436327957 6.47341268 8.300461762 6.459270203 Tilnoprofen arbamel 0.147756651 0.224246562 0.242162646 0.146128866 0.194581149 0.211965688 0.19903628 0.199608791 0.241503036 0.200328389 0.260831096 0.217267408 0.235814828 0.214020267 0.261608028 0.212223181 0.25562439 0.342893791 0.226431373 0.163464428 0.247351047 0.196419596 0.232290552 0.21886489 1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea 0.033234414 0.030215256 0.024033511 0.055727542 0.044657208 0.044541692 0.060282363 0.047723573 0.03150792 0.046130584 0.024052981 0.032865801 0.031663701 0.030943579 0.033389691 0.044897074 0.03913957 0.029134138 0.056274734 0.031840525 0.029648066 0.022830991 0.036776608 0.006926221 6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 0.043437114 0.020009211 0.03243415 0.014637353 0.020463494 0.034690211 0.016184574 0.008566703 0.009394381 0.024632472 0.008012581 0.006775285 0.011229808 0.010014932 0.008467701 0.008481 0.012349087 0.012446546 0.008209946 0.005911454 0.005791072 0.006287308 0.007615462 0.004501607 N5-Ethyl-L-glutamine 0.103644368 0.075990577 0.030065041 0.098582783 0.026027622 0.065879695 0.056819596 0.034257263 0.041763853 0.018428968 0.018958002 0.013997809 0.051259741 0.024867078 0.036086857 0.044243819 0.034419339 0.017653167 0.01455254 0.02206202 0.007745701 0.013235517 0.017732372 0.004944597 3-Phosphonopyruvate 0.011379892 0.021963432 0.01720609 0.023639083 0.02013877 0.012277509 0.006643218 0.011497885 0.011148218 0.013240313 0.010190505 0.007346957 0.014599293 0.017714746 0.011163701 0.012322944 0.016862325 0.009244616 0.01567613 0.012583234 0.010123803 0.007532749 0.013947337 0.002934798 2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 2.325359035 2.615901418 1.588092369 3.010190206 1.633546029 2.911541717 1.755762519 1.28706884 0.852058386 1.064021524 0.867649442 0.791326027 1.517142983 1.404582613 1.013861357 1.788518889 1.637172971 0.711645493 0.920491233 0.436286941 0.290699367 0.480012729 0.826315477 0.092624197 4-Amino-2-methyl-5-phosphomethylpyrimidine 0.291562938 0.309905957 0.251371168 0.316255646 0.272316326 0.270232785 0.254413159 0.220230135 0.211835 0.237079859 0.206909102 0.169821422 0.284352781 0.237807309 0.211942039 0.23393122 0.263741923 0.194821444 0.243300331 0.161847322 0.161646267 0.161340507 0.211985401 0.064471478 DL-Erythrono-1_4-lactone;Erythrono-1_4-lactone 0.814526314 3.010391519 7.075324102 2.561731347 4.316860563 5.043803589 2.789919411 0.907636605 0.776769767 3.362648198 1.041245637 2.977649068 1.147623154 3.529518316 1.754563279 3.58842132 3.888238115 0.868673796 4.222668516 0.659690892 2.945580121 3.195307126 1.15938212 0.664877111 AminoDHQ 0.262393217 0.335771468 0.139670845 0.31536455 0.15785713 0.156037795 0.712819551 0.745636991 0.513090813 0.585733182 0.486390572 0.508800566 0.232116316 0.209990882 0.159268797 0.182179518 0.177042893 0.11786262 0.728750244 0.399578382 0.446407081 0.434639842 0.588319584 0.263747985 2-Aminomuconate 0.115481632 0.057998497 0.01710073 0.066773731 0.008443317 0.013329342 0.257540127 0.138399187 0.127098886 0.198513309 0.093285956 0.061964293 0.047295275 0.012955294 0.010938318 0.012252537 0.008629864 0.010634714 0.056297449 0.054999958 0.045291789 0.083821701 0.051592877 0.017331702 Maleamic acid 24.86524756 12.02036572 2.244154676 13.3757616 0.456525548 0.865788922 48.39864921 23.08254317 22.71496354 30.25680198 15.37765781 9.633294738 5.793820539 1.600056394 1.449065578 2.219184335 1.324262645 0.797026603 9.420977971 9.801526993 7.202033121 13.55421464 8.579644929 1.297121329 [FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 24.86524756 12.02036572 2.244154676 13.3757616 0.456525548 0.865788922 48.39864921 23.08254317 22.71496354 30.25680198 15.37765781 9.633294738 5.793820539 1.600056394 1.449065578 2.219184335 1.324262645 0.797026603 9.420977971 9.801526993 7.202033121 13.55421464 8.579644929 1.297121329 sn-glycero-3-Phosphoethanolamine 8.013177582 9.810406202 6.972849765 8.93121955 6.741841764 6.633114349 5.64292709 4.394770058 3.923979052 4.142567245 3.787571988 2.92704925 8.426407051 4.954448647 4.041980749 5.95571918 5.856657367 3.918355135 3.918754656 3.151822055 2.260648609 2.555245436 3.98181151 0.626989863 D-(-)-Glutamine 44.43853802 44.89266822 28.65212974 61.87768569 32.49299336 32.17340267 42.64001886 29.26889919 23.56796027 22.37180987 21.61168558 20.55276838 35.60088598 41.56284054 19.61868982 34.34302479 30.28525488 18.0603439 25.74993887 16.03017712 13.70549158 14.62475357 21.81042972 14.44550847 N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysinamide 0.169858966 0.088728551 0.265094701 0.090683103 0.200141161 0.177593728 0.09085548 0.123001349 0.226908879 0.200774006 0.182083239 0.140608337 0.271538613 0.181351911 0.172240432 0.159177703 0.157709161 0.214226156 0.212788856 0.208660544 0.284882484 0.148286138 0.226517861 0.254842896 O-Phosphorylethanolamine 0.031769632 0.044540314 0.042747771 0.032127665 0.031301193 0.031194178 0.022538587 0.014444714 0.015249094 0.031943834 0.015351336 0.010687543 0.029728346 0.036136863 0.023722638 0.022395116 0.021339292 0.019148192 0.018761774 0.010955424 0.005366312 0.008907014 0.015239872 0.003313661 Cholinephosphate 0.084262977 0.123723438 0.091475691 0.095567362 0.08324208 0.067239567 0.065967643 0.06223752 0.037356067 0.039021934 0.037792068 0.036112712 0.077309342 0.048308824 0.027066525 0.072370267 0.050575498 0.019339185 0.033228511 0.027559663 0.010090958 0.01814049 0.045554759 0.00296285 N-Acetyl-beta-D-glucosaminylamine 0.17293976 0.154495394 0.14094988 0.201279653 0.108807604 0.126072335 0.06624776 0.029421854 0.036158127 0.044129441 0.048843744 0.027361884 0.112916891 0.086437778 0.092391953 0.01069843 0.054794393 0.086327974 0.027768981 0.005748729 0.006028446 0.006579842 0.030112179 0.007459603 Valerosidatum 0.233754623 0.279184191 0.364045107 0.16474423 0.201977083 0.358444838 0.145556804 0.337540493 0.394689447 0.408334842 0.416359464 0.354222662 0.334079453 0.365903796 0.528125461 0.297867128 0.39581909 0.279899867 0.491629032 0.50730639 0.675185053 0.517614968 0.195356199 0.763886836 2_6-Diaminoheptanedioicacid 0.6704548 0.969247245 0.803271515 0.858654508 0.617580533 0.720036247 0.628101985 0.343442358 0.329071145 0.421782679 0.553550341 0.297553377 0.484455859 0.625548337 0.448820379 0.55278848 0.655799478 0.351821173 0.15812619 0.101158349 0.018590544 0.115132249 0.230273226 0.074161955 L-gamma-Glutamyl-L-leucine 0.354997526 0.226934213 0.138632993 0.271113638 0.118236353 0.16979204 0.089002224 0.063387566 0.043576238 0.080329512 0.055118206 0.0369502 0.066814866 0.051809103 0.039341253 0.121774279 0.090438046 0.067820736 0.060158736 0.01723634 0.011267046 0.01494388 0.042952925 0.006330031 glu-ser 0.92528849 0.517530225 0.482705686 0.587705708 0.268711593 0.291581201 0.264646175 0.209758041 0.217190887 0.274318316 0.264453073 0.170217486 0.579839253 0.205792267 0.106557189 0.26851667 0.247520974 0.134205888 0.274578849 0.122918155 0.101675156 0.11301349 0.221760201 0.044681979 4-Coumaroylshikimate 0.052369115 0.032583867 0.075511395 0.007934364 0.041684835 0.061584654 0.06231478 0.066427161 0.066443425 0.023858846 0.061123093 0.066831012 0.05562264 0.03808884 0.089409884 0.031867589 0.034021011 0.083609749 0.037021228 0.0753601 0.03244944 0.044881899 0.029174266 0.082268908 mebutamate 0.378413637 0.286886336 0.208353243 0.195690454 0.137743735 0.183784021 0.184150544 0.109318095 0.085828757 0.097411001 0.129683174 0.076806609 0.090235134 0.098037 0.083253211 0.084855609 0.078001063 0.064453132 0.124494756 0.059608989 0.049765618 0.053678088 0.088046088 0.01950364 L(+)-Citrulline;2-Amino-5-uredovalerate 1.287963701 0.862282786 0.839305129 1.215137547 0.565126567 0.696954786 0.452325805 0.197380133 0.362671973 0.346149726 0.431509342 0.267977065 0.723166821 0.649402998 0.52712011 0.832076712 0.512641098 0.377166863 0.211855981 0.188829533 0.10241091 0.169594206 0.304775158 0.100043876 Proclavaminicacid 0.046602937 0.053191496 0.034084148 0.081624357 0.036095453 0.0417677 0.041075653 0.030361137 0.028710877 0.030862527 0.032631888 0.017976701 0.042878764 0.038927187 0.035833155 0.039626062 0.052417402 0.029897148 0.025778548 0.025226225 0.005415363 0.020598424 0.026237922 0.011546248 Threonylserine 0.437689143 0.390017514 0.376291901 0.344856725 0.245655243 0.334371637 0.157166237 0.097276267 0.1319422 0.159000792 0.201834045 0.090941224 0.21761922 0.215570597 0.147637711 0.213715505 0.235246626 0.235630575 0.103275996 0.037238475 0.028875612 0.037840787 0.076466988 0.01722309 D-myo-Inositol1_2-cyclicphosphate 3.86535742 3.572685983 3.038345104 4.166725281 2.853927401 2.874360975 3.839020629 3.836237306 3.044634194 3.28657395 3.065781806 2.631575013 2.841549443 2.475483312 2.075056043 2.44282207 2.906221643 2.046100549 3.041909186 1.97353256 1.861455867 1.967675682 2.912313365 1.442381393 L-gamma-Glutamyl-L-valine 0.535363553 0.497744057 0.228404845 0.409670732 0.25045177 0.227801159 0.160012075 0.096975959 0.099402049 0.144681391 0.146641255 0.096513902 0.165652002 0.132049393 0.105245455 0.194945125 0.158388442 0.136993214 0.108592887 0.030338271 0.048601583 0.025457042 0.075360291 0.029637228 afegostat 0.334217985 0.306130564 0.17598113 0.327421465 0.165548772 0.171712612 0.236309836 0.176294445 0.231330761 0.231577984 0.118271915 0.113151405 0.180845748 0.153353783 0.091575435 0.209175516 0.141307851 0.107227801 0.084827624 0.09636333 0.091888173 0.148416569 0.129278182 0.022539402 EDDA 0.295843793 0.288081323 0.262228603 0.335263353 0.251458413 0.205296227 0.154281448 0.080666972 0.098698542 0.179191147 0.147587747 0.073155776 0.159641765 0.147870537 0.164443827 0.152615076 0.210482894 0.164132884 0.067221318 0.055566103 0.025002142 0.044164101 0.076323468 0.038669966 Isopropyl-b-D-thioglucopyranoside 0.061200424 0.107655528 0.230558714 0.050120548 0.244911382 0.217442396 0.054680276 0.089132805 0.124037941 0.162527668 0.169073587 0.150567769 0.225456239 0.209174743 0.329145101 0.149266452 0.229930661 0.451512466 0.189184347 0.315178445 0.394948967 0.307689615 0.176210206 0.681089256 asn-val 0.053866465 0.091995455 0.066539114 0.082535514 0.073348053 0.078321687 0.077122119 0.056960412 0.039624204 0.039927463 0.047908988 0.0439535 0.071858617 0.055083086 0.047814099 0.049930381 0.065028825 0.040675907 0.045088087 0.035259415 0.031115987 0.02798216 0.04405299 0.016149682 Miglitol 0.584923156 0.699231223 0.588028529 0.585924841 0.499914171 0.524330634 0.268986787 0.244056391 0.184601121 0.255965459 0.245390103 0.168447431 0.464776589 0.351142669 0.311963327 0.41308781 0.377416427 0.258717659 0.159419113 0.178305868 0.09867712 0.105307486 0.202757259 0.026151401 ({[5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid 0.014659164 0.012410434 0.022283519 0.023177876 0.022402702 0.023465606 0.007184588 0.006218157 0.010975997 0.010837271 0.011246355 0.004882615 0.033053802 0.01755929 0.021267532 0.017853542 0.024998373 0.015781776 0.006156267 0.010454713 0.003512729 0.005926579 0.006505707 0.002990584 [Similar to: Uridine monophosphate (UMP); ΔMass: -76.0601 Da] 0.342132608 0.180292017 0.066075735 0.474670928 0.063333312 0.061398 0.899923638 0.477994116 0.188002005 0.232468965 0.130206924 0.168603696 0.112432863 0.075104584 0.027302973 0.226633091 0.074994846 0.018114373 0.255974804 0.046839874 0.03684066 0.08028803 0.162999589 0.007939685 DL-3-Aminoisobutyric acid 1.944794865 1.588016428 1.011685643 1.675969334 0.750416114 1.018467028 3.213882521 2.313322038 1.50158907 1.785258685 1.599259157 1.41641484 1.089752949 0.822396118 0.521346088 0.780047795 0.798063285 0.419931913 1.45535672 1.026739267 0.910244121 0.950302494 1.561164274 0.488277479 (2R)-2-Hydroxy-3-(phosphonooxy)-propanal 2.365439894 1.605256138 0.985625664 3.429892915 1.116327843 0.879471054 4.297072703 2.885682396 1.681067622 1.885409378 1.271387198 1.524944231 1.900023385 1.29545793 0.868602468 2.821027949 1.220401236 0.767647517 2.315189045 0.559402034 0.574223335 0.986573921 1.626898424 0.301318078 Gly-Ser 0.415834682 0.371507142 0.333766608 0.536664318 0.305569121 0.338271361 0.312609494 0.285021323 0.197665368 0.284889419 0.187035958 0.201308904 0.382952231 0.294956833 0.300216846 0.324415033 0.383075803 0.322731541 0.217103949 0.107133155 0.06854527 0.148118398 0.20822522 0.085782826 Ser-Ser 0.315449132 0.275567792 0.237227534 0.266375958 0.149931589 0.190385905 0.110557891 0.060149957 0.038997932 0.091666734 0.103098772 0.049497678 0.159492298 0.129901366 0.109704138 0.126344677 0.147841692 0.124873206 0.036815181 0.017189561 0.012683624 0.030549952 0.045055483 0.014547795 Glycylglutamine 0.070068771 0.062475342 0.052540721 0.083263 0.029472199 0.053735865 0.028307655 0.021331319 0.020319044 0.050282242 0.016855831 0.015381425 0.076009378 0.050366653 0.044633303 0.081614203 0.037579125 0.043108372 0.006908607 0.015580235 0.003600193 0.0146358 0.021156355 0.002352148 1-Deoxy-D-altro-heptulose7-phosphate 46.38315201 37.80011781 26.16324307 47.06055295 25.46587871 24.31645922 40.3177267 34.91602892 25.98179909 29.26964471 25.98008937 23.16685035 31.6394887 25.77254054 18.16828305 27.52749901 26.30402379 16.83815773 27.40451094 16.90806282 15.10255483 18.20896506 26.85516695 9.232517392 Inosinic acid 4.457834576 1.504874683 0.01728264 1.06623004 0.047698624 0.009145966 0.745489321 0.012087633 0.009220663 0.088829623 0.01006754 0.008272382 0.049479945 0.012436622 0.007680562 0.00807216 0.011335805 0.007657678 0.018786626 0.017132804 0.009664646 0.008211428 0.009198252 0.006643718 3_5-Dihydroxy-phenylglycine 0.004330361 0.019999892 0.002659716 0.009783044 0.002706594 0.00280362 0.059901822 0.051532295 0.04421397 0.044040859 0.038873934 0.03275851 0.005628458 0.008217631 0.002924354 0.007061549 0.005795967 0.002593744 0.050124862 0.027525058 0.018471373 0.015365503 0.032784219 0.005321971 N-Acetyl-1-aspartylglutamic acid 9.914920904 21.1105193 3.718303757 10.57735394 2.078848352 2.818558817 62.68630239 64.56540565 56.78700329 61.08341706 53.52767887 50.70907039 11.80065935 16.31326475 3.567170401 14.1796405 9.816486652 2.614515098 66.62912983 43.10544394 31.74951821 39.90564667 53.05205122 9.935229741 L-Glutamic acid 96.4169811 82.61495738 48.17191607 85.88433088 34.8039771 50.08957443 157.2337053 120.0421034 79.64540177 92.40687548 80.71756348 66.79733371 52.18491651 40.93276046 25.10940034 45.23316442 37.74804683 20.08197865 79.55108121 50.41661763 45.72773229 50.00925722 74.36558577 24.00179815 2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 1.909588017 2.721820417 2.865616651 1.318234829 1.253470836 1.980565796 0.593913284 0.430116002 0.357795389 0.701029522 0.676776591 0.258585982 1.316454658 1.132795909 0.874417806 1.100493383 1.270969353 0.735056731 0.351644395 0.271357628 0.309004728 0.330312635 0.32111236 0.161009372 [Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0874 Da] 0.50072394 0.949045999 0.376784808 1.025917217 0.220040974 0.279584639 0.611689102 0.769064793 0.532604107 0.530289373 0.408235374 0.466180028 0.356484224 0.359926999 0.139242911 0.618762173 0.16906818 0.088458653 0.939668093 0.130325728 0.070667807 0.147546174 0.326187044 0.025646715 D-Saccharicacid 1.308789662 1.207277334 2.778334463 2.110315755 0.735877799 0.692442746 2.966655333 0.876896642 4.69649618 0.450197865 1.783564803 1.227131936 0.596820406 1.37597719 0.660536647 1.480602936 0.56104057 0.407874428 1.621788118 1.032757196 1.616652273 1.01533284 0.75365772 0.368681046 D-Xylulose 5-phosphate 3.311184072 4.041337024 1.425140059 3.642099157 1.474235446 1.449149842 3.314425478 2.966715784 0.780752483 0.744087996 1.719628571 0.684256497 3.157328052 2.141820954 0.494997969 4.065024414 2.008417552 0.984406442 2.987581529 1.254807838 0.789129498 1.441534633 0.81741016 0.339645976 2-Sulfosuccinic acid 0.12627935 0.13531835 0.111667227 0.313841234 0.114063255 0.256122608 0.22066358 0.163995226 0.11558631 0.337442225 0.126285704 0.103907707 0.080174275 0.13553206 0.079386294 0.087742964 0.095532086 0.056201869 0.151512961 0.066199288 0.048708551 0.077970724 0.119369197 0.029024851 MFCD00037215 0.068640473 0.126858954 0.186544731 0.070821149 0.126037701 0.132943508 0.06062262 0.047298226 0.094851346 0.050766818 0.086829209 0.05310385 0.114487233 0.062990851 0.089676656 0.106177624 0.130107031 0.13903114 0.054713598 0.037044472 0.050966381 0.05456596 0.059081736 0.026160124 [Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0873 Da] 0.301813221 0.257362679 0.124830239 0.497730414 0.133408826 0.090977747 0.318965997 0.249111495 0.190691786 0.158895211 0.124784033 0.170448692 0.189385839 0.124233073 0.143745416 0.26488618 0.228720715 0.094940589 0.230823352 0.112980224 0.083145367 0.078098708 0.16762967 0.026677591 [Similar to: Adenosine 5'-monophosphate; ΔMass: -98.9620 Da] 0.065340041 0.069472695 0.048825687 0.080815115 0.061888429 0.048745797 0.053687769 0.04384897 0.053291681 0.038950662 0.049372905 0.044308302 0.0890392 0.04792497 0.048260729 0.073870956 0.066602903 0.034100298 0.062060983 0.034483474 0.022393314 0.024819435 0.048831057 0.011202615 Glu-Gly 0.425158557 0.440958547 0.339411123 0.529312074 0.325035388 0.341884476 0.303284815 0.269134166 0.234206067 0.254064831 0.237630597 0.192253043 0.365309193 0.235066767 0.201833332 0.390860338 0.319152267 0.169913335 0.264783338 0.125828397 0.106740461 0.117978744 0.235860514 0.0507171 D-Mannose 6-phosphate 6.86405289 5.693041435 4.036301585 11.74432568 6.621203062 4.688028322 2.338351929 2.286086383 1.954726883 2.052306579 1.282688718 2.05802587 7.977602657 5.018349593 3.780197736 4.917840938 4.719341656 3.128749289 2.74924299 0.746553586 0.49814457 2.091645814 3.044442591 0.496059301 Neuraminicacid 0.008947691 0.021146832 0.018468427 0.011588424 0.018032578 0.019724102 0.013604195 0.012060069 0.014995553 0.014014924 0.014135003 0.00906316 0.012566241 0.009744342 0.014337209 0.01988627 0.019113462 0.014140997 0.014192675 0.010092102 0.009328508 0.009763927 0.012079526 0.00224025 N-Acetyl-alpha-D-glucosamine1-phosphate 0.422931687 0.364530373 0.427110392 0.465781887 0.231454144 0.289925794 0.488126151 0.426897582 0.194110154 0.182436808 0.09852129 0.173251257 0.439530999 0.260221259 0.20484741 0.327929298 0.224977458 0.188229984 0.048301345 0.218563973 0.082111202 0.133865673 0.113067119 0.056992688 asp-gln 0.193477577 0.132005347 0.105560718 0.220275277 0.109360366 0.097542213 0.113173741 0.051041026 0.075134185 0.090024329 0.083500688 0.065341027 0.042209831 0.092816208 0.057411213 0.121658758 0.084810884 0.060773422 0.078609698 0.042694528 0.018408105 0.024733018 0.057471156 0.007824981 L-Aspartic acid 20.11965455 18.12539295 7.271452378 18.39518564 5.307707443 7.743994875 97.46932712 42.01011461 26.68517291 30.12910516 24.04090698 23.33024016 19.04623526 7.661422404 5.433168129 8.346738102 6.133721147 3.7886115 43.46945099 12.76553131 11.01616001 13.62140761 20.02674409 4.549225291 carglumic acid 0.45112639 0.237344268 0.109878114 0.441428296 0.120898423 0.115052796 0.252607474 0.14888254 0.124166996 0.151513675 0.109669808 0.092618466 0.179119139 0.128334432 0.085062582 0.188978213 0.123854389 0.066797178 0.113755064 0.040452473 0.032801288 0.065675312 0.085822023 0.019625315 ser-asp 0.362120535 0.211727367 0.127833334 0.381266651 0.104819598 0.124320852 0.176936218 0.095825622 0.083287497 0.098182116 0.07006308 0.058957052 0.119128663 0.070053574 0.054165333 0.101314717 0.094417563 0.056073224 0.080483466 0.029884216 0.01891843 0.043534091 0.06157338 0.007742361 Ggamma-L-Glutamyl-L-glutamicacid 0.350593693 0.314091313 0.144621962 0.354698612 0.142979193 0.201343107 0.871041493 0.670635311 0.411936991 0.473938378 0.447027073 0.432906352 0.144409346 0.145844386 0.077607826 0.165642678 0.138074117 0.066929494 0.599419225 0.354399484 0.283879581 0.27075685 0.367410284 0.085874454 Carnosine(beta-alanyl-L-histidine) 13.66294713 6.689203961 4.848463096 12.93149843 4.783435678 4.779161841 6.333087936 4.252153732 3.383189308 3.835454909 3.48773608 2.825755544 7.747560872 4.042201299 2.683264031 3.884753184 3.71628243 2.700949824 3.175818245 2.121645919 1.578947041 2.441398363 3.060943796 1.04560599 Anserine 10.84955111 8.840028113 6.14111891 11.66537914 5.920933138 6.364820904 8.118364704 6.305722264 4.537859445 4.562002718 4.963582247 4.341374916 7.480771917 4.561162839 3.966415369 5.57102482 5.956072062 3.415839938 4.514226768 3.031593934 2.447914576 2.99188582 4.483858401 0.783119774 Glucose 1-phosphate 4.441903313 3.998393488 2.866808771 4.800030072 3.209040786 2.750843514 4.160603745 3.267939236 2.972308686 3.084904266 2.793351046 2.726748513 3.807693398 2.941736921 2.25829161 3.192473216 3.076122269 1.756778962 2.75631761 1.466266187 1.12601812 1.799581762 2.473406912 0.846436008 D-Arginine 4.369344319 4.264853857 3.603333832 6.017482322 4.43944388 3.946019641 4.114023472 3.392047697 3.199625585 3.23259971 3.180435249 2.941279079 4.018135422 4.65716016 3.306778774 5.036592265 3.498468558 2.321017263 3.04948052 1.430361102 1.009766189 2.143161455 2.791825362 1.020516198 DL-Arginine-6C13 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 Methionylleucine 2.121423451 2.229973968 2.239839596 2.033523042 2.251907026 2.216094516 2.200767336 2.237480325 2.220235381 2.277470048 2.275851374 2.201491918 2.46529062 2.232712452 2.402269636 2.196541295 2.32306229 2.397928491 2.295859441 2.316178067 2.432200433 2.347697643 2.354927833 2.542497265 Secogalioside 0.005779826 0.04044899 0.005577907 0.006338711 0.006216721 0.005294372 0.003715388 0.005736203 0.011347834 0.020587386 0.034025637 0.019797805 0.006526299 0.009573409 0.008372746 0.008577776 0.00549721 0.002749846 0.01217005 0.006504592 0.006560514 0.013322943 0.00611685 0.01974457 lys-thr 0.036446224 0.007099311 0.015626231 0.037111671 0.008464163 0.020651631 0.003989946 0.003432929 0.009632827 0.014084033 0.006805178 0.005839681 0.004413779 0.011924228 0.009571414 0.017218272 0.01657282 0.010866107 0.004346371 0.002822665 0.003605137 0.00340942 0.003478632 0.003148535 gamma-L-Glutamylputrescine 0.171787822 0.221869405 0.095122853 0.171524988 0.053610469 0.064084451 0.116399063 0.085809767 0.245488218 0.241454424 0.037765649 0.030897129 0.086249718 0.048373352 0.047923461 0.024794424 0.051141453 0.029496604 0.031145432 0.015203278 0.054316005 0.230284388 0.014491955 0.005359175 L-Carnitinamide 0.36103329 0.432258981 0.31979495 0.470839673 0.337812924 0.381737992 0.424097538 0.331797992 0.226689524 0.258925445 0.239577799 0.213050223 0.261792053 0.304988279 0.205226029 0.323755456 0.284656859 0.165613245 0.235606491 0.149115368 0.105020862 0.119391236 0.221893378 0.062064705 Gly-Lys 0.020029035 0.041513724 0.023847034 0.061372644 0.016319831 0.017261036 0.012432447 0.018623533 0.078432443 0.052653464 0.009966742 0.004097069 0.003884525 0.015561037 0.019840641 0.013020734 0.029107853 0.024318164 0.002604203 0.002111281 0.01472632 0.104304737 0.004668918 0.002081739 (E)-progabide 0.080491632 0.092188253 0.077536503 0.100558029 0.088382049 0.095000397 0.108064521 0.04058906 0.027099085 0.064161812 0.05375692 0.060947218 0.07658948 0.083070037 0.051517811 0.089624128 0.085061378 0.051020797 0.071906806 0.049587307 0.040360724 0.034170071 0.051883615 0.013773795 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Super class Main class Sub class Trifluoromethanesulfonic acid - Zonisamide Zonisamide C8H8N2O3S 212.0256 Benzenoids Benzenes Other benzenes MFCD12546417 - 4-vinylphenol sulfate 4-Hydroxystyrene C8H8O 120.0575 Polyketides Phenylpropanoids Cinnamic acids 4-phenolsulfonic acid - 2_4-Dihydroxybenzoicacid - Diaveridine - Myristyl sulfate - 3,7-Dihydroxy-2-(3-hydroxyphenyl)-5-chromanesulfinic acid - C-Veratroylglycol - 2-Ethylhexyl sulfate - p-cresolsulfatepotassium;p-Cresolsulfate - 4-Dodecylbenzenesulfonic acid 4-Dodecylbenzenesulfonic acid C18H30O3S 326.1916 Benzenoids Benzenes Benzenesulfonic acids 4-Undecylbenzenesulfonic acid - Indoxylsulfate Indoxyl sulfate C8H7NO4S 213.0096 Alkaloids Tryptophan alkaloids Simple indole alkaloids Ostruthin Ostruthin C19H22O3 298.1569 Prenol Lipids Isoprenoids Other Isoprenoids 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) - Dodecyl sulfate Blasticidin S C17H26N8O5 422.2026 Carbohydrates Monosaccharides Sugar acids [FAoxo(12:0)]12-oxo-10E-dodecenoicacid - 3-(Pyrazol-1-yl)-L-alanine 3-(Pyrazol-1-yl)-L-alanine C6H9N3O2 155.0695 Organic acids Amino acids and peptides Amino acids Geranylacetate Geranyl acetate C12H20O2 196.1463 Fatty Acyls Fatty esters Wax monoesters [FA(6:1)]2-hexenal - (-)-trans-Carveol trans-Carveol C10H16O 152.1201 Prenol Lipids Isoprenoids C10 isoprenoids 3-BHA - Dexamisole - Dimethylaminopropionylphenothiazine - Xanthoxin;Methoxsalen - PC4959775 - Docosatetraenoic acid Docosatetraenoic acid C22H36O2 332.2715 Fatty Acyls Fatty acids Unsaturated FA [FA(22:0)]13Z-docosenoicacid cis-Erucic acid C22H42O2 338.3185 Fatty Acyls Fatty acids Unsaturated FA [FA(20:0)]11Z-eicosenoicacid cis-Gondoic acid C20H38O2 310.2872 Fatty Acyls Fatty acids Unsaturated FA [FA(22:5)]7Z_10Z_13Z_16Z_19Z-docosapentaenoicacid - [Similar to: trans-10-Heptadecenoic Acid; ΔMass: -10.0933 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 8_11_14-Eicosatrienoicacid - 2-Mercaptobenzothiazole - 1-Hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea - Arachidonic acid Arachidonic acid C20H32O2 304.2402 Fatty Acyls Fatty acids Unsaturated FA anacardic acid Anacardic acid C22H32O3 344.2351 Benzenoids Benzenes Benzoic acids Docosahexaenoic Acid Docosahexaenoic acid C22H32O2 328.2402 Fatty Acyls Fatty acids Unsaturated FA (6Z)-Octadecenoicacid 6-Octadecylenic acid C18H34O2 282.2559 Fatty Acyls Fatty acids Unsaturated FA (R)-10-Hydroxystearate - FG7175000 - 3-Methyldioxyindole 3-Methyldioxyindole C9H9NO2 163.0633 Organoheterocyclic compounds Indolines Indolines [FA(18:2)]9Z_11E-octadecadienoicacid - Palmitoleicacid Palmitoleic acid C16H30O2 254.2246 Fatty Acyls Fatty acids Unsaturated FA Vanillyl alcohol 4-Hydroxy-3-methoxybenzenemethanol C8H10O3 154.0630 Polyketides Phenolic acids Phenolic acids Myristicacid Myristic acid C14H28O2 228.2089 Fatty Acyls Fatty acids Saturated FA 1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone - Hexyl 2-furoate - 1-(3_4-dimethoxylphenyl)ethane-1_2-diol - 1-Thio-beta-D-glucopyranose - 1-Cyclohexenecarboxylic Acid Cyclohex-1-enecarboxylic acid C7H10O2 126.0681 Organic acids Carboxylic acids Carboxylic acids 8-Hydroxy-5,6-octadienoic acid - 3-Hydroxycyclohexanone - Veliparib - 1-[1-(1-Benzothiophen-2-yl)ethyl]urea - [FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid - Azapropazone - 3-Oxododecanoicacid 3-Oxododecanoic acid C12H22O3 214.1569 Fatty Acyls Fatty acids Oxo FA 2-(Methyldithio)isobutyraldehyde - p-Toluenesulfonic acid - [3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside - 9-Hydroxy-10-undecenoic acid (S)-9-Hydroxy-10-undecenoic acid C11H20O3 200.1412 Fatty Acyls Fatty acids Hydroxy FA (2S_3S)-2-Hydroxytridecane-1_2_3-tricarboxylate - bis(4-Octylphenyl)amine - Methyl(2E_6E)-(10R_11S)-10_11-epoxy-3_7_11-trimethyltrideca-2_6-dienoate - 3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione - (1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate - 4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one - 4-(Heptyloxy)benzoic acid - Butopyronoxyl - Uplandicine Uplandicine C17H27NO7 357.1788 Alkaloids Alkaloids Other alkaloids 4-Octyl-1,3-cyclopentanedione - [6]-Gingerol Gingerol C17H26O4 294.1831 Benzenoids Phenols Other phenols Botrydial Botrydial C17H26O5 310.1780 Prenol Lipids Isoprenoids C15 isoprenoids AC 45594 - 10-Oxodecanoate 10-Oxodecanoic acid C10H18O3 186.1256 Fatty Acyls Fatty acids Oxo FA Artemotil - [FAoxo(4:0)]11-oxo-5Z_9_12E_14E-prostatetraenoicacid - Capsidiol - 3-Hydroxytridecanoic acid - (+)-Bornane-2_5-dione - 9-Oxononanoicacid 9-Oxo-nonanoic acid C9H16O3 172.1099 Fatty Acyls Fatty acids Oxo FA carbazeran - Famciclovir - Reproterol - ARECOLINE Arecoline C8H13NO2 155.0946 Alkaloids Alkaloids Other alkaloids UNII:V9Q7UUZ15U - (+/-)-6-Hydroxy-3-oxo-alpha-ionone - 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid C13H18O4 238.1205 Fatty Acyls Fatty acids Fatty acids Benzyl2-methyl-3-oxobutanoate Benzyl 2-methyl-3-oxobutanoate C12H14O3 206.0943 Benzenoids Benzenes Benzyloxycarbonyls Cuauhtemone Cuauhtemone C15H24O3 252.1725 Prenol Lipids Isoprenoids C15 isoprenoids Dimetofrine - 4-Coumarylalcohol 4-Coumaryl alcohol C9H10O2 150.0681 Polyketides Flavonoids Coumaric acids (+)-exo-5-Hydroxycamphor - 9_12-Dioxododecanoicacid - 3,4,5-trimethoxyhydrocinnamic acid - 1,3-Nonanediol acetate - Diethyl phthalate Diethyl phthalate C12H14O4 222.0892 Polyketides Phenolic acids Phenolic acids (4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol - 7-deoxyloganetin - RI2735000 - 1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one - Metanephrine L-Metanephrine C10H15NO3 197.1052 Benzenoids Phenols Methoxyphenols [FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid - 2,2'-Sulfinyldiacetic acid - [Similar to: 19(R)-hydroxy Prostaglandin F1?; ΔMass: -200.2321 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid - 2_7-Anhydro-alpha-N-acetylneuraminicacid - Dodecanedioicacid Dodecanedioic acid C12H22O4 230.1518 Fatty Acyls Fatty acids Dicarboxylic acids (2S)-3-Hydroxy-1,2-propanediyl dibutanoate - 3-Hydroxynonanoic acid - cartazolate - [FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid - proxan - N-Undecanoylglycine N-Undecanoylglycine C13H25NO3 243.1834 Organic acids Amino acids and peptides Amino acids Gabaculine - cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid C9H14O4 186.0892 Fatty Acyls Fatty acids Dicarboxylic acids 2-Methyl-6-oxohepta-2_4-dienal - imolamine - Balfourodinine - Ethanal tetramer - (1S,2S,3R,6S,1'S,2'S,3'R,6'S)-6,6'-Iminobis[4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol] - zinniol - MFCD00153469 - [Similar to: Sorbitan monopalmitate; ΔMass: -274.2516 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids Dimethyl (3-oxocyclohexyl)malonate - n-Butyl lactate - 4-Nitroacetophenone 4-Nitroacetophenone C8H7NO3 165.0426 Organic oxygen compounds Carbonyl compounds Alkyl-phenylketones 3-Methoxy-4-hydroxyphenylethyleneglycol Vanylglycol C9H12O4 184.0736 Benzenoids Phenols Methoxyphenols 5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid C11H18O4 214.1205 Organoheterocyclic compounds Lactones Gamma butyrolactones L-Hypoglycin - 5-Hydroxyconiferylalcohol - 2_5_6-Trihydroxy-5_6-dihydroquinoline - 4-Methoxyaniline - 3-Amino-3-(4-hydroxyphenyl)propanoate beta-Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids 1-(4-Hydroxyphenyl)-2-aminoethanol - N8ONU3L3PG - Nicotinamide Niacinamide C6H6N2O 122.0480 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids Sesamex - 2-Formylglutarate - Pantetheine Pantetheine C11H22N2O4S 278.1300 Organic acids Amino acids and peptides Amino acids Tiglylcarnitine CAR 4:1;2Me C12H21NO4 243.1471 Fatty Acyls Fatty esters Acyl carnitines PG(16:1(9Z)/18:1(9Z)) PG 16:1(9Z)/18:1(9Z)* Glycerophospholipids Glycerophosphoglycerols PG 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine - 1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) - (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion - 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) PG 18:0_18:1 C42H81O10P 776.5567 Glycerophospholipids Glycerophosphoglycerols PG Pantothenol Pantothenol C9H19NO4 205.1314 Fatty Acyls Fatty amides N-acyl amines 5'-Methylthioadenosine 5'-Methylthioadenosine C11H15N5O3S 297.0896 Nucleic acids Purines Purine ribonucleosides Thymidine Thymidine C10H14N2O5 242.0903 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides Oleic acid-d17 - 8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid C9H17NO3 187.1208 Fatty Acyls Fatty acids Keto FA [Similar to: (2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: -270.1054 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: Uridine; ΔMass: 0.0981 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids Mesaconic acid Mesaconic acid C5H6O4 130.0266 Fatty Acyls Fatty acids Dicarboxylic acids Undecanedioic acid Undecanedioic acid C11H20O4 216.1362 Fatty Acyls Fatty acids Dicarboxylic acids 3,4-Dihydrocyclopenta(cd)pyrene - (1S_3R_4S)-3_4-Dihydroxycyclohexane-1-carboxylate - 2-Hydroxymethylserine - Allopurinol Allopurinol C5H4N4O 136.0385 Nucleic acids Pyrimidines Other pyrimidines Uridine Uridine C9H12N2O6 244.0695 Nucleic acids Pyrimidines Pyrimidine ribonucleosides N2-Acetyl-L-aminoadipyl-delta-phosphate - 2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE - 3-Hydroxysebacic acid 3-Hydroxysebacic acid C10H18O5 218.1154 Fatty Acyls Fatty acids Hydroxy FA Acetyl-L-carnitine CAR 2:0 C9H17NO4 203.1158 Fatty Acyls Fatty esters Acyl carnitines Hexanoylglycine Hexanoylglycine C8H15NO3 173.1052 Organic acids Amino acids and peptides Amino acids (2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate - [Similar to: Docosahexaenoic acid; ΔMass: 197.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 1-arachidonoyl-sn-glycero-3-phosphoethanolamine LPE 20:4/0:0 C25H44NO7P 501.2855 Glycerophospholipids Glycerophosphoethanolamines LPE O-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaenoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine - O-[{(2R)-3-(Docosanoyloxy)-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine - (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctadecanoate - O-(Hydroxy{(2R)-3-[(11Z,14Z)-11,14-icosadienoyloxy]-2-[(15Z)-15-tetracosenoyloxy]propoxy}phosphoryl)-L-serine - alpha-L-Arabinose - O-[{(2R)-2-(Docosanoyloxy)-3-[(11Z)-11-icosenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine - Adipic acid Adipic acid C6H10O4 146.0579 Fatty Acyls Fatty acids Dicarboxylic acids Sedoheptulose Glucoheptulose C7H14O7 210.0740 Carbohydrates Monosaccharides Heptoses Diethyl phosphate Diethylphosphate C4H11O4P 154.0395 Organic acids Phosphate esters Dialkyl phosphates (R)(-)-Allantoin (R)-Allantoin C4H6N4O3 158.0440 Organoheterocyclic compounds Azoles Imidazolidines Phenylmethanesulfonylfluoride - (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate - 2-(acetylamino)-4-(methylthio)butanoic acid - MFCD00020424 - 1-Oleoyl-2-hydroxy-sn-glycero-3-PE LPE 18:1/0:0 C23H46NO7P 479.3012 Glycerophospholipids Glycerophosphoethanolamines LPE [Similar to: (+/-)-CP 47,497-C8-Homolog; ΔMass: 197.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: Docosahexaenoic acid; ΔMass: 197.0463 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: 11(Z)-Eicosenoic acid; ΔMass: 197.0462 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine - Xanthine Xanthine C5H4N4O2 152.0334 Nucleic acids Purines Xanthines [Similar to: Adrenic acid; ΔMass: 197.0465 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -46.1438 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 5-[(2E,17E)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone - [Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0465 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 1-Palmitoyl-2-hydroxy-sn-glycero-3-PE LPE 16:0/0:0 C21H44NO7P 453.2855 Glycerophospholipids Glycerophosphoethanolamines LPE 1-Stearoyl-2-hydroxy-sn-glycero-3-PE LPE 18:0/0:0 C23H48NO7P 481.3168 Glycerophospholipids Glycerophosphoethanolamines LPE 4-chloro-1H-indazol-3-amine - 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-l-serine - gamma-thiomethyl glutamate - Xanthosine Xanthosine C10H12N4O6 284.0757 Nucleic acids Purines Purine ribonucleosides ETHYL PROPYL DISULFIDE - 3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)-1,2-propanedione - glycyclamide - D-Arabitol Arabitol C5H12O5 152.0685 Carbohydrates Monosaccharides Sugar alcohols Fasoracetam Fasoracetam C10H16N2O2 196.1212 Organic acids Amino acids and peptides Amino acid amides 5836 Inosine Inosine C10H12N4O5 268.0808 Nucleic acids Purines Purine ribonucleosides N-(6-Aminohexanoyl)-6-aminohexanoate - [Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -45.2288 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids 3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate - O-{Hydroxy[2-hydroxy-3-(stearoyloxy)propoxy]phosphoryl}serine - 1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid - 1-Deoxy-L-mannitol - Leucyltyrosine Leu-Tyr C15H22N2O4 294.1580 Organic acids Amino acids and peptides Dipeptides Troxipide - Leu-Val Leu-Val C11H22N2O3 230.1630 Organic acids Amino acids and peptides Dipeptides D-(+)-Tryptophan D-Tryptophan C11H12N2O2 204.0899 Organic acids Amino acids and peptides Amino acids 2-(beta-D-Glucosyl)-sn-glycerol - 4-Imidazolone-5-propanoate 4-Imidazolone-5-propionic acid C6H8N2O3 156.0535 Alkaloids Histidine alkaloids Imidazole alkaloids DL-Phenylalanine-6C13 - L-Phenylalanine Phenylalanine C9H11NO2 165.0790 Organic acids Amino acids and peptides Amino acids (17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione - Clostebol acetate - 8-Azaadenosine 8-Azaadenosine C9H12N6O4 268.0920 Organic oxygen compounds Organooxygen compounds Organooxygen compounds Patellamide C - L-Serine, anhydride with 5′-adenylic acid (1:1) - 2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid - Casodex - Guanosine Guanosine C10H13N5O5 283.0917 Nucleic acids Purines Purine ribonucleosides Ala-Tyr(Alanyltyrosine) - N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine C20H22N2O8 418.1376 Benzenoids Benzamides Hippuric acids N-Acetyl-beta-D-galactosamine - Terephthalic acid Terephthalic acid C8H6O4 166.0266 Polyketides Phenolic acids Phenolic acids Pantothenicacid(VitaminB5) Pantothenic acid C9H17NO5 219.1107 Organic acids Amino acids and peptides Amino acids (+)-Gallocatechin - 3,5,7-Trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-6-methoxy-4H-chromen-4-one - Fludorex - 2,3-Diphenylpyrazine - geranyl phosphate - trans-3-Hydroxycotinineglucuronide trans-3-Hydroxycotinine glucuronide C16H20N2O8 368.1220 Carbohydrates Monosaccharides Monosaccharides 8-Hydroxyclomipramine - Rosoxacin - 6-Hydroxyprotopine - 5-{7-[2-Chloro-4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole - Manumycin - MFCD00025555 - [Similar to: NP-012213; ΔMass: -817.5198 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids C1'-C9-Glycosylated UWM6 - Ivabradine - Phenylacetylglycine dimethylamide Ralgin C12H16N2O2 220.1212 Benzenoids Anilides Anilides Dimefox - L-Tyrosine Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids DL-Lactic Acid - 1_3_7-Trimethyluricacid - gamma-Glu-gln gamma-Glutamylglutamine C10H17N3O6 275.1117 Organic acids Amino acids and peptides Dipeptides pro-met Pro-Met C10H18N2O3S 246.1038 Organic acids Amino acids and peptides Dipeptides tolpyrramide - clazolam - Cyclopenol - L-Threonicacid Threonic acid C4H8O5 136.0372 Carbohydrates Monosaccharides Sugar acids ON1225000 - Kasugamycin - Secnidazole - 2-Naphthyl N-acetylphenylalaninate - (1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate - Methylsuccinic acid Methylsuccinic acid C5H8O4 132.0423 Fatty Acyls Fatty acids Dicarboxylic acids Uric acid Uric acid C5H4N4O3 168.0283 Nucleic acids Purines Xanthines cis-Aconiticacid cis-Aconitic acid C6H6O6 174.0164 Organic acids TCA acids TCA acids MFCD00798466 - formyl-isoglutamine - Benzoic acid Benzoic acid C7H6O2 122.0368 Polyketides Phenolic acids Phenolic acids Laninamivir - L-(+)-Lactic acid Lactic acid C3H6O3 90.0317 Organic acids Short-chain acids Short-chain acids his-asp His-Asp C10H14N4O5 270.0964 Organic acids Amino acids and peptides Dipeptides 1D-chiro-inositol 1D-chiro-Inositol C6H12O6 180.0634 Organic oxygen compounds Alcohols and polyols Inositols 5-hydroxy-2_4-dioxopentanoate - Pregabalin Pregabalin C8H17NO2 159.1259 Organic acids Amino acids and peptides Amino acids ENADENINE - Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol C6H15O8P 246.0505 Organic acids Organic phosphoric acids Organic phosphoric acids Creatine Creatine C4H9N3O2 131.0695 Organic acids Amino acids and peptides Amino acids Nitrilotriaceticacid Nitrilotriacetic acid C6H9NO6 191.0430 Organic acids Amino acids and peptides Amino acids 6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol - N-Glycolylneuraminicacid N-Glycolylneuraminic acid C11H19NO10 325.1009 Carbohydrates Monosaccharides Sugar acids 5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one - N-Acetyl-L-2-amino-6-oxopimelate - 2,4-Dinitrotoluene 2,4-Dinitrotoluene C7H6N2O4 182.0328 Benzenoids Benzenes Toluenes N5-(L-1-Carboxyethyl)-L-ornithine - 2_2'-Iminodipropanoate - 4-Oxoproline 4-Oxo-proline C5H7NO3 129.0426 Organic acids Amino acids and peptides Amino acids Tilnoprofen arbamel - 1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea - 6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid - N5-Ethyl-L-glutamine N(5)-Ethyl-glutamine C7H14N2O3 174.1004 Organic acids Amino acids and peptides Amino acids 3-Phosphonopyruvate - 2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine - 4-Amino-2-methyl-5-phosphomethylpyrimidine 4-Amino-2-methyl-5-phosphomethylpyrimidine C6H10N3O4P 219.0409 Nucleic acids Pyrimidines Other pyrimidines DL-Erythrono-1_4-lactone;Erythrono-1_4-lactone - AminoDHQ AminoDHQ C7H11NO5 189.0637 Organic acids Amino acids and peptides Amino acids 2-Aminomuconate 2-Aminomuconic acid C6H7NO4 157.0375 Organic acids Amino acids and peptides Amino acids Maleamic acid Maleamate C4H5NO3 115.0269 Fatty Acyls Fatty acids Unsaturated FA [FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid - sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine C5H14NO6P 215.0559 Organic acids Organic phosphoric acids Organic phosphoric acids D-(-)-Glutamine D-Glutamine C5H10N2O3 146.0691 Organic acids Amino acids and peptides Amino acids N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysinamide - O-Phosphorylethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Organic acids Phosphate esters Phosphoethanolamines Cholinephosphate Choline phosphate C5H14NO4P 183.0660 Organic nitrogen compounds Cholines Cholines N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-glucosaminylamine C8H16N2O5 220.1059 Carbohydrates Monosaccharides Amino sugars Valerosidatum - 2_6-Diaminoheptanedioicacid - L-gamma-Glutamyl-L-leucine gamma-Glutamylleucine C11H20N2O5 260.1372 Organic acids Amino acids and peptides Dipeptides glu-ser Glu-Ser C8H14N2O6 234.0852 Organic acids Amino acids and peptides Dipeptides 4-Coumaroylshikimate - mebutamate - L(+)-Citrulline;2-Amino-5-uredovalerate - Proclavaminicacid Proclavaminic acid C8H14N2O4 202.0954 Organoheterocyclic compounds Beta lactams Beta lactams Threonylserine Thr-Ser C7H14N2O5 206.0903 Organic acids Amino acids and peptides Dipeptides D-myo-Inositol1_2-cyclicphosphate - L-gamma-Glutamyl-L-valine gamma-Glutamylvaline C10H18N2O5 246.1216 Organic acids Amino acids and peptides Dipeptides afegostat - EDDA - Isopropyl-b-D-thioglucopyranoside - asn-val Asn-Val C9H17N3O4 231.1219 Organic acids Amino acids and peptides Dipeptides Miglitol Miglitol C8H17NO5 207.1107 Alkaloids Lysine alkaloids Piperidine alkaloids ({[5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid - [Similar to: Uridine monophosphate (UMP); ΔMass: -76.0601 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids DL-3-Aminoisobutyric acid 3-Aminoisobutanoic acid C4H9NO2 103.0633 Fatty Acyls Fatty acids Amino FA (2R)-2-Hydroxy-3-(phosphonooxy)-propanal - Gly-Ser Gly-Ser C5H10N2O4 162.0641 Organic acids Amino acids and peptides Dipeptides Ser-Ser Ser-Ser C6H12N2O5 192.0746 Organic acids Amino acids and peptides Dipeptides Glycylglutamine Gly-Gln C7H13N3O4 203.0906 Organic acids Amino acids and peptides Dipeptides 1-Deoxy-D-altro-heptulose7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate C7H15O9P 274.0454 Carbohydrates Monosaccharides Monosaccharide phosphates Inosinic acid IMP C10H13N4O8P 348.0471 Nucleic acids Purines Purine rNMP 3_5-Dihydroxy-phenylglycine - N-Acetyl-1-aspartylglutamic acid - L-Glutamic acid Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids 2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate C9H19O11P 334.0665 Carbohydrates Monosaccharides Monosaccharide phosphates [Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0874 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids D-Saccharicacid Glucaric acid C6H10O8 210.0376 Fatty Acyls Fatty acids Dicarboxylic acids D-Xylulose 5-phosphate Xylulose 5-phosphate C5H11O8P 230.0192 Carbohydrates Monosaccharides Monosaccharide phosphates 2-Sulfosuccinic acid - MFCD00037215 - [Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0873 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids [Similar to: Adenosine 5'-monophosphate; ΔMass: -98.9620 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids Glu-Gly Glu-Gly C7H12N2O5 204.0746 Organic acids Amino acids and peptides Dipeptides D-Mannose 6-phosphate Mannose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Monosaccharide phosphates Neuraminicacid Neuraminic acid C9H17NO8 267.0954 Carbohydrates Monosaccharides Sugar acids N-Acetyl-alpha-D-glucosamine1-phosphate - asp-gln Asp-Gln C9H15N3O6 261.0961 Organic acids Amino acids and peptides Dipeptides L-Aspartic acid Aspartic acid C4H7NO4 133.0375 Organic acids Amino acids and peptides Amino acids carglumic acid Carglumic acid C6H10N2O5 190.0590 Organic acids Amino acids and peptides Amino acids ser-asp Ser-Asp C7H12N2O6 220.0695 Organic acids Amino acids and peptides Dipeptides Ggamma-L-Glutamyl-L-glutamicacid - Carnosine(beta-alanyl-L-histidine) - Anserine Anserine C10H16N4O3 240.1222 Organic acids Amino acids and peptides Dipeptides Glucose 1-phosphate Glucose 1-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Monosaccharide phosphates D-Arginine D-Arginine C6H14N4O2 174.1117 Organic acids Amino acids and peptides Amino acids DL-Arginine-6C13 - Methionylleucine Met-Leu C11H22N2O3S 262.1351 Organic acids Amino acids and peptides Dipeptides Secogalioside Secogalioside C17H24O12 420.1268 Organic oxygen compounds Organooxygen compounds Organooxygen compounds lys-thr Lys-Thr C10H21N3O4 247.1532 Organic acids Amino acids and peptides Dipeptides gamma-L-Glutamylputrescine gamma-Glutamylputrescine C9H19N3O3 217.1426 Alkaloids Ornithine alkaloids Polyamines L-Carnitinamide - Gly-Lys Gly-Lys C8H17N3O3 203.1270 Organic acids Amino acids and peptides Dipeptides (E)-progabide - METABOLITES_END #END